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changeset 5:8147d93d372d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:29:16 +0000
parents 8ae521f89988
children 9982b85ff4e7
files formatter.py help.xml macros.xml matchms_filtering_wrapper.py matchms_networking.xml matchms_networking_wrapper.py matchms_similarity_wrapper.py matchms_split.py test-data/convert/harmonized_msp_out.msp test-data/convert/harmonized_msp_peakcomments_out.msp test-data/fingerprints/cosine.json test-data/fingerprints/dice.json test-data/fingerprints/jaccard_scores.json test-data/formatter/fill2_formatted.tsv test-data/formatter/fill2_trunc_scores_with_metadata_match.json test-data/formatter/test2_threshold_formatting.tsv test-data/formatter/test2_topk_formatting.tsv test-data/formatter/test4_formatted.tsv test-data/metadata_match/inchi_key_inner.json test-data/metadata_match/inner_join_ri_20.json test-data/metadata_match/left_join_ri_20.json test-data/metadata_match/ri_match_60.json test-data/metadata_match/smiles.json test-data/scores.json test-data/similarity/rcx_exposome_pesticides_subset.msp test-data/similarity/rcx_gc-ei_ms_subset.msp test-data/similarity/scores_test1_out.json test-data/similarity/scores_test2_out.json test-data/similarity/scores_test3_out.json test-data/similarity/scores_test4_out.json test-data/similarity/scores_test5_out.json test-data/similarity/scores_test6_out.json test-data/similarity/spec2vec/inp_filtered_library.msp test-data/similarity/spec2vec/inp_filtered_spectra.msp test-data/similarity/spec2vec/model.json test-data/similarity/spec2vec/weights_100.binary test-data/spectral_similarity/test1.json test-data/spectral_similarity/test2.json test-data/split/chunk-size/chunk_0.msp test-data/split/chunk-size/chunk_1.msp test-data/split/chunk-size/chunk_2.msp test-data/split/num-chunks/chunk_0.msp test-data/split/num-chunks/chunk_1.msp test-data/split/one-per-file/1NITROPYRENE.msp test-data/split/one-per-file/23DICHLOROPHENOL.msp test-data/split/one-per-file/245TRICHLOROPHENOL.msp test-data/split/one-per-file/246TRICHLOROPHENOL.msp test-data/split/one-per-file/24DICHLOROPHENOL.msp test-data/split/one-per-file/24DINITROPHENOL.msp test-data/split/one-per-file/25DICHLOROPHENOL.msp test-data/split/one-per-file/26DICHLOROPHENOL.msp test-data/split/one-per-file/34DICHLOROPHENOL.msp test-data/split/one-per-file/35DICHLOROPHENOL.msp
diffstat 53 files changed, 43074 insertions(+), 1398 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/formatter.py	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,49 @@
+import click
+from matchms.importing import scores_from_json
+from pandas import DataFrame
+
+
+def scores_to_dataframe(scores):
+    """Unpack scores from matchms.scores into two dataframes of scores and matches.
+
+    Args:
+        scores (matchms.scores): matchms.scores object.
+
+    Returns:
+        DataFrame: Scores
+        DataFrame: Matches
+    """
+    dataframe = DataFrame(columns=['query', 'reference', *scores.scores.score_names])
+
+    for i, (row, col) in enumerate(zip(scores.scores.row, scores.scores.col)):
+        dataframe.loc[i] = [scores.queries[col].metadata['compound_name'], scores.references[row].metadata['compound_name'], *scores.scores.data[i]]
+
+    return dataframe
+
+
+def load_data(scores_filename: str) -> DataFrame:
+    """Load data from filenames and join on compound id.
+
+    Args:
+        scores_filename (str): Path to json file with serialized scores.
+
+    Returns:
+        DataFrame: Joined dataframe on compounds containing scores and matches in long format.
+    """
+    scores = scores_from_json(scores_filename)
+    scores = scores_to_dataframe(scores)
+
+    return scores
+
+
+@click.group(invoke_without_command=True)
+@click.option('--sf', 'scores_filename', type=click.Path(exists=True), required=True)
+@click.option('--o', 'output_filename', type=click.Path(writable=True), required=True)
+def cli(scores_filename, output_filename):
+    result = load_data(scores_filename)
+    result.to_csv(output_filename, sep="\t", index=False)
+    pass
+
+
+if __name__ == '__main__':
+    cli()
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/help.xml	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,58 @@
+<macros>
+    <token name="@HELP_matchms@">
+        Documentation
+            The Python library matchms provides functions to convert, filter and compare mass spectrometry data.
+            For an overview of the different galaxy modules, see the figure below.
+            For detailed documentation on the tool, see https://github.com/matchms/matchms/blob/master/README.rst
+            and https://matchms.readthedocs.io/en/latest/ for the Python API.
+
+            To get more familiar with the library, there is a `tutorial`_ available which explains how to build a mass spectrometry data processing
+            pipeline with matchms.
+                
+            .. _tutorial: https://medium.com/escience-center/build-your-own-mass-spectrometry-analysis-pipeline-in-python-using-matchms-part-i-d96c718c68ee
+
+        Overview
+            .. image:: https://github.com/RECETOX/galaxytools/raw/29e54e69dab6ab1263f56d35ea19f5d7f284d728/tools/matchms/images/matchms_galaxytools.png
+               :width: 3120
+               :height: 1686
+               :scale: 30
+               :alt: Overview of different matchms galaxytools and how they are connected.
+    </token>
+    <token name="@HELP_matchms_networking@">
+        <![CDATA[
+        Documentation
+        For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst
+        and https://matchms.readthedocs.io/en/latest/.
+        
+        **Upstream Tools**
+
+        matchms similarity
+        
+        **Downstream Tools**
+        
+        The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape).
+        ]]>
+    </token>
+    
+    <token name="@HELP_formatter@">
+        <![CDATA[
+            Usage
+                This tool creates user friendly tables from the similarity scores produced by **matchms similarity**.
+                The tool can be operated on two modes based on (i) thresholds or (ii) top k matches.
+
+            Input Table Format
+                The tool expects a JSON file containing serialized matchms Scores object.
+
+            Output Table Format
+                +----------+-----------+---------+--------+
+                | query    | reference | matches | scores |
+                +==========+===========+=========+========+
+                | C001     | Glycine   |      6  | 0.5    |
+                +----------+-----------+---------+--------+
+                | C002     | Glycine   |     3   | 0.34   |
+                +----------+-----------+---------+--------+
+                |   ...    | ...       | ...     | ...    |
+                +----------+-----------+---------+--------+
+        ]]>
+    </token>
+</macros>
\ No newline at end of file
--- a/macros.xml	Thu May 25 09:06:20 2023 +0000
+++ b/macros.xml	Tue Jun 27 14:29:16 2023 +0000
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">0.17.0</token>
+    <token name="@TOOL_VERSION@">0.20.0</token>
 
     <xml name="creator">
         <creator>
@@ -31,69 +31,75 @@
         </creator>
     </xml>
     
-    <token name="@HELP_matchms@">
-        <![CDATA[
-            Documentation
-                For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst
-                and https://matchms.readthedocs.io/en/latest/.
+    <xml name="bio.tools">
+        <xrefs>
+            <xref type="bio.tools">matchms</xref>
+        </xrefs>
+    </xml>
 
-            Upstream Tools
-                +-----------+---------------+--------+-----------+
-                | Name      | Output File   | Format | Parameter |
-                +===========+===============+========+===========+
-                | RAMClustR | Mass spectra  | msp    | references|
-                +-----------+---------------+--------+-----------+
-                | RAMClustR | Mass spectra  | msp    | queries   |
-                +-----------+---------------+--------+-----------+
+    <xml name="similarity_metrics">
+        <option value="CosineGreedy" selected="true">CosineGreedy</option>
+        <option value="CosineHungarian">CosineHungarian</option>
+        <option value="ModifiedCosine">ModifiedCosine</option>
+        <option value="NeutralLossesCosine">NeutralLossesCosine</option>
+    </xml>
 
-            Downstream Tools
-                The output is a JSON file containing serialized matchMS Scores object. The file can be processed by **matchMS output formatter**. 
-        ]]>
-    </token>
-    
-    <token name="@HELP_matchms_networking@">
-        <![CDATA[
-        Documentation
-        For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst
-        and https://matchms.readthedocs.io/en/latest/.
-        
-        **Upstream Tools**
+    <xml name="similarity_algorithm_params">
+        <section name="algorithm" title="Algorithm Parameters" expanded="true">
+            <param label="tolerance [Da]" name="tolerance" type="float" value="0.1"
+                   help="Peaks will be considered a match when less than tolerance apart. Absolute m/z value, not in ppm."/>
+            <param label="mz_power" name="mz_power" type="float" value="0.0"
+                   help="The power to raise mz to in the cosine function."/>
+            <param label="intensity_power" name="intensity_power" type="float" value="1.0"
+                   help="The power to raise intensity to in the cosine function."/>
+        </section>
+    </xml>
 
-        matchMS similarity
-        
-        **Downstream Tools**
-        
-        The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape).
-        ]]>
-    </token>
-    
-    <token name="@HELP_formatter@">
-        <![CDATA[
-            Usage
-                This tool creates user friendly tables from the similarity scores produced by **matchMS similarity**.
-                The tool can be operated on two modes based on (i) thresholds or (ii) top k matches.
-
-            Input Table Format
-                The tool expects a JSON file containing serialized matchMS Scores object.
+    <xml name="input_param">
+        <conditional name="scores">
+            <param name="use_scores" label="Use Scores Object" type="boolean" truevalue="TRUE" falsevalue="FALSE"
+                   checked="false"/>
+            <when value="TRUE">
+                <param label="Scores object" name="scores_in" type="data" format="json"
+                    help="Scores objects calculated previously using one of the matchms similarity tools." />
+                <param label="join type" name="join_type" type="select" display="radio"
+                    help="The join type to use for appending scores - see [1] for details.">
+                    <option value="left" selected="true">left</option>
+                    <option value="inner">inner</option>
+                    <option value="right">right</option>
+                    <option value="outer">outer</option>
+                </param>
+            </when>
+            <when value="FALSE">
+                <param label="Queries spectra" name="queries" type="data" format="msp"
+                    help="Query mass spectra to match against references."/>
+                <param label="Reference spectra" name="references" type="data" format="msp"
+                    help="Reference mass spectra to match against as library."/>
+            </when>
+        </conditional>
+    </xml>
 
-            Output Table Format
-                +----------+-----------+---------+--------+
-                | query    | reference | matches | scores |
-                +==========+===========+=========+========+
-                | C001     | Glycine   |      6  | 0.5    |
-                +----------+-----------+---------+--------+
-                | C002     | Glycine   |     3   | 0.34   |
-                +----------+-----------+---------+--------+
-                |   ...    | ...       | ...     | ...    |
-                +----------+-----------+---------+--------+
-        ]]>
-    </token>
-    
-        <xml name="citations">
-            <citations>
-                <citation type="doi">10.5281/zenodo.7178586</citation>
-                <citation type="doi">10.21105/joss.02411</citation>
-            </citations>
-        </xml>
+    <xml name="citations">
+        <citations>
+            <citation type="doi">10.5281/zenodo.7178586</citation>
+            <citation type="doi">10.21105/joss.02411</citation>
+        </citations>
+    </xml>
 
+<token name="@init_scores@">
+from matchms.importing import load_from_msp, scores_from_json
+from matchms import Scores
+#if $scores.use_scores
+scores = scores_from_json("$scores_in")
+join_type = "$scores.join_type"
+#else
+scores = Scores(references=list(load_from_msp("$references")), queries=list(load_from_msp("$queries")), is_symmetric=False)
+join_type = "left"
+#end if
+</token>
+
+<token name="@init_logger@">
+from matchms import set_matchms_logger_level
+set_matchms_logger_level("WARNING")
+</token>   
 </macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_filtering_wrapper.py	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,77 @@
+import argparse
+import sys
+
+from matchms.exporting import save_as_mgf, save_as_msp
+from matchms.filtering import add_compound_name, add_fingerprint, add_losses, add_parent_mass, add_precursor_mz,\
+    add_retention_index, add_retention_time, clean_compound_name
+from matchms.filtering import default_filters, normalize_intensities, select_by_mz, select_by_relative_intensity
+from matchms.importing import load_from_mgf, load_from_msp
+
+
+def main(argv):
+    parser = argparse.ArgumentParser(description="Compute MSP similarity scores")
+    parser.add_argument("--spectra", type=str, required=True, help="Mass spectra file to be filtered.")
+    parser.add_argument("--spectra_format", type=str, required=True, help="Format of spectra file.")
+    parser.add_argument("--output", type=str, required=True, help="Filtered mass spectra file.")
+    parser.add_argument("-normalise_intensities", action='store_true',
+                        help="Normalize intensities of peaks (and losses) to unit height.")
+    parser.add_argument("-default_filters", action='store_true',
+                        help="Collection of filters that are considered default and that do no require any (factory) arguments.")
+    parser.add_argument("-clean_metadata", action='store_true',
+                        help="Apply all adding and cleaning filters if possible, so that the spectra have canonical metadata.")
+    parser.add_argument("-relative_intensity", action='store_true',
+                        help="Keep only peaks within set relative intensity range (keep if to_intensity >= intensity >= from_intensity).")
+    parser.add_argument("--from_intensity", type=float, help="Lower bound for intensity filter")
+    parser.add_argument("--to_intensity", type=float, help="Upper bound for intensity filter")
+    parser.add_argument("-mz_range", action='store_true',
+                        help="Keep only peaks between set m/z range (keep if to_mz >= m/z >= from_mz).")
+    parser.add_argument("--from_mz", type=float, help="Lower bound for m/z  filter")
+    parser.add_argument("--to_mz", type=float, help="Upper bound for m/z  filter")
+    args = parser.parse_args()
+
+    if not (args.normalise_intensities
+            or args.default_filters
+            or args.clean_metadata
+            or args.relative_intensity
+            or args.mz_range):
+        raise ValueError('No filter selected.')
+
+    if args.spectra_format == 'msp':
+        spectra = list(load_from_msp(args.spectra))
+    elif args.queries_format == 'mgf':
+        spectra = list(load_from_mgf(args.spectra))
+    else:
+        raise ValueError(f'File format {args.spectra_format} not supported for mass spectra file.')
+
+    filtered_spectra = []
+    for spectrum in spectra:
+        if args.normalise_intensities:
+            spectrum = normalize_intensities(spectrum)
+
+        if args.default_filters:
+            spectrum = default_filters(spectrum)
+
+        if args.clean_metadata:
+            filters = [add_compound_name, add_precursor_mz, add_fingerprint, add_losses, add_parent_mass,
+                       add_retention_index, add_retention_time, clean_compound_name]
+            for metadata_filter in filters:
+                spectrum = metadata_filter(spectrum)
+
+        if args.relative_intensity:
+            spectrum = select_by_relative_intensity(spectrum, args.from_intensity, args.to_intensity)
+
+        if args.mz_range:
+            spectrum = select_by_mz(spectrum, args.from_mz, args.to_mz)
+
+        filtered_spectra.append(spectrum)
+
+    if args.spectra_format == 'msp':
+        save_as_msp(filtered_spectra, args.output)
+    else:
+        save_as_mgf(filtered_spectra, args.output)
+
+    return 0
+
+
+if __name__ == "__main__":
+    main(argv=sys.argv[1:])
--- a/matchms_networking.xml	Thu May 25 09:06:20 2023 +0000
+++ b/matchms_networking.xml	Tue Jun 27 14:29:16 2023 +0000
@@ -1,10 +1,16 @@
-<tool id="matchms_networking" name="matchMS networking" version="@TOOL_VERSION@+galaxy0" python_template_version="3.5">
-    <description>create similarity network graph from matchMS similarity scores</description>
+<tool id="matchms_networking" name="matchms networking" version="@TOOL_VERSION@+galaxy0" profile="21.09">
+    <description>create similarity network graph from matchms similarity scores</description>
 
     <macros>
         <import>macros.xml</import>
+        <import>help.xml</import>
     </macros>
     <expand macro="creator"/>
+    <edam_operations>
+        <edam_operation>operation_3927</edam_operation>
+        <edam_operation>operation_3925</edam_operation>
+    </edam_operations>
+    <expand macro="bio.tools"/>
 
     <requirements>
         <requirement type="package" version="@TOOL_VERSION@">matchms</requirement>
@@ -22,23 +28,29 @@
     <configfiles>
         <configfile name="matchms_networking_cli">
             python3 ${__tool_directory__}/matchms_networking_wrapper.py \
-            --graph_format "$graph_format" \
-            --identifier "$identifier_key" \
-            --top_n "$top_n" \
-            --max_links "$max_links" \
-            --score_cutoff "$score_cutoff" \
-            --link_method "$link_method" \
+            --score_name '${score_layer_name}_score' \
+            --graph_format '$graph_format' \
+            --identifier '$identifier_key' \
+            --top_n '$top_n' \
+            --max_links '$max_links' \
+            --score_cutoff '$score_cutoff' \
+            --link_method '$link_method' \
             #if $keep_unconnected_nodes
             --keep_unconnected_nodes \
             #end if
-            "$scores" \
-            "$similarity_network_file"
+            '$scores' \
+            '$similarity_network_file'
         </configfile>
     </configfiles>
 
     <inputs>
         <param label="Similarity scores" name="scores" type="data" format="json"
-            help="matchMS similarity-scores file."/>
+            help="matchms similarity-scores file."/>
+        <param label="Score Layer" name="score_layer_name" type="select" help="Metric of the score layer to create a network from.">
+            <expand macro="similarity_metrics"/>
+        </param>
+        <param label="Identifier key" name="identifier_key" type="text" value="compound_name"
+            help="Unique metadata identifier of each spectrum from which scores are computed."/>
         <param label="Network-graph format" name="graph_format" type="select"
             help="Output format of the similarity network.">
             <option value="graphml">graphml</option>
@@ -47,8 +59,6 @@
             <option value="gml">gml</option>
             <option value="json">json</option>
         </param>
-        <param label="Identifier key" name="identifier_key" type="text"
-            help="Unique metadata identifier of each spectrum from which scores are computed."/>
         <param label="Number of top edges to keep" name="top_n" type="integer" value="20"
             help="The number of highest-score edges to keep between a pair of nodes. Depending on 'Link method' parameter the top N edges will be selected either from disjoined
             sets of individual specta or joined subset of scores between the given pair of spectra. This value has to be higher than the 'Maximum number of links'."/>
@@ -87,9 +97,9 @@
             <output name="similarity_network_file" ftype="graphml">
                 <assert_contents>
                     <is_valid_xml />
-                    <has_line_matching expression='.*node id="C[0-9]*"\/.' n="138"/>
-                    <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="16"/>
-                    <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="16"/>
+                    <has_line_matching expression='.*node id="C[0-9]*"\/.' n="51"/>
+                    <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="4"/>
+                    <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="4"/>
                 </assert_contents>
             </output>
         </test>
@@ -99,8 +109,8 @@
             <param name="identifier_key" value="compound_name"/>
             <output name="similarity_network_file" ftype="cyjs">
                 <assert_contents>
-                    <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="138"/>
-                    <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="16"/>
+                    <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="51"/>
+                    <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="4"/>
                 </assert_contents>
             </output>
         </test>
@@ -111,8 +121,8 @@
             <output name="similarity_network_file" ftype="gexf">
             <assert_contents>
                 <is_valid_xml />
-                <has_line_matching expression='.*node id="C[0-9]*" label="C[0-9]*" \/.' n="138"/>
-                <has_line_matching expression='\s*.edge source="C[0-9]*" target="C[0-9]*" id="[0-9]*" weight="0.[0-9]*" \/.' n="16"/>
+                <has_line_matching expression='.*node id="C[0-9]*" label="C[0-9]*" \/.' n="51"/>
+                <has_line_matching expression='\s*.edge source="C[0-9]*" target="C[0-9]*" id="[0-9]*" weight="0.[0-9]*" \/.' n="4"/>
             </assert_contents>
         </output>
         </test>
@@ -122,8 +132,8 @@
             <param name="identifier_key" value="compound_name"/>
             <output name="similarity_network_file" ftype="gml">
                 <assert_contents>
-                    <has_line_matching expression='\s*node \[\n\s*id [0-9]*\n\s*label "C[0-9]*"\n\s*\]' n="138"/>
-                    <has_line_matching expression='\s*edge \[\n\s*source [0-9]*\n\s*target [0-9]*\n\s*weight 0\.[0-9]*\n\s*\]' n="16"/>
+                    <has_line_matching expression='\s*node \[\n\s*id [0-9]*\n\s*label "C[0-9]*"\n\s*\]' n="51"/>
+                    <has_line_matching expression='\s*edge \[\n\s*source [0-9]*\n\s*target [0-9]*\n\s*weight 0\.[0-9]*\n\s*\]' n="4"/>
                 </assert_contents>
             </output>
         </test>
@@ -133,8 +143,8 @@
             <param name="identifier_key" value="compound_name"/>
             <output name="similarity_network_file" ftype="json">
                 <assert_contents>
-                    <has_text_matching expression='{"id": "C[0-9]*"}' n="138"/>
-                    <has_text_matching expression='{"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}' n="16"/>
+                    <has_text_matching expression='{"id": "C[0-9]*"}' n="51"/>
+                    <has_text_matching expression='{"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}' n="4"/>
                 </assert_contents>
             </output>
         </test>
@@ -146,9 +156,9 @@
             <output name="similarity_network_file" ftype="graphml">
                 <assert_contents>
                     <is_valid_xml />
-                    <has_line_matching expression='.*node id="C[0-9]*"\/.' n="25"/>
-                    <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="16"/>
-                    <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="16"/>
+                    <has_line_matching expression='.*node id="C[0-9]*"\/.' n="8"/>
+                    <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="4"/>
+                    <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="4"/>
                 </assert_contents>
             </output>
         </test>
@@ -161,9 +171,9 @@
             <output name="similarity_network_file" ftype="graphml">
                 <assert_contents>
                     <is_valid_xml />
-                    <has_line_matching expression='.*node id="C[0-9]*"\/.' n="59"/>
-                    <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="52"/>
-                    <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="52"/>
+                    <has_line_matching expression='.*node id="C[0-9]*"\/.' n="20"/>
+                    <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="13"/>
+                    <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="13"/>
                 </assert_contents>
             </output>
         </test>
@@ -176,16 +186,17 @@
             <param name="keep_unconnected_nodes" value="false"/>
             <output name="similarity_network_file" ftype="cyjs">
                 <assert_contents>
-                    <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="18"/>
-                    <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="9"/>
+                    <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="6"/>
+                    <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="3"/>
                 </assert_contents>
             </output>
         </test>
     </tests>
 
-    <help><![CDATA[
+    <help>
         @HELP_matchms_networking@
-    ]]></help>
+        @HELP_matchms@
+    </help>
 
     <expand macro="citations"/>
 
--- a/matchms_networking_wrapper.py	Thu May 25 09:06:20 2023 +0000
+++ b/matchms_networking_wrapper.py	Tue Jun 27 14:29:16 2023 +0000
@@ -8,13 +8,14 @@
 def main(argv):
     parser = argparse.ArgumentParser(description="Create network-graph from similarity scores.")
     parser.add_argument("--graph_format", type=str, help="Format of the output similarity network.")
+    parser.add_argument("--score_name", type=str, help="Name of the score layer to use for creating the network graph.")
     parser.add_argument("--identifier", type=str, help="Unique metadata identifier of each spectrum from which scores are computed.")
     parser.add_argument("--top_n", type=int, help="Number of highest-score edges to keep.")
     parser.add_argument("--max_links", type=int, help="Maximum number of links to add per node.")
     parser.add_argument("--score_cutoff", type=float, help="Minimum similarity score value to link two spectra.")
     parser.add_argument("--link_method", type=str, help="Method for selecting top N edges for each node.")
     parser.add_argument("--keep_unconnected_nodes", help="Keep unconnected nodes in the network.", action="store_true")
-    parser.add_argument("scores", type=str, help="Path to matchMS similarity-scores .json file.")
+    parser.add_argument("scores", type=str, help="Path to matchms similarity-scores .json file.")
     parser.add_argument("output_filename", type=str, help="Path where to store the output similarity network.")
     args = parser.parse_args()
 
@@ -27,7 +28,7 @@
                                 link_method=args.link_method,
                                 keep_unconnected_nodes=args.keep_unconnected_nodes)
 
-    network.create_network(scores)
+    network.create_network(scores, args.score_name)
     network.export_to_file(filename=args.output_filename, graph_format=args.graph_format)
 
     return 0
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_similarity_wrapper.py	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,136 @@
+import argparse
+import json
+import sys
+
+from matchms import calculate_scores
+from matchms.importing import load_from_mgf, load_from_msp
+from matchms.similarity import (CosineGreedy, CosineHungarian, MetadataMatch,
+                                ModifiedCosine, NeutralLossesCosine)
+from spec2vec import Spec2Vec
+from spec2vec.serialization.model_importing import load_weights, Word2VecLight
+
+
+def convert_precursor_mz(spectrum):
+    """
+    Check the presence of precursor m/z since it is needed for ModifiedCosine similarity metric. Convert to float if
+    needed, raise error if missing.
+    """
+
+    if "precursor_mz" in spectrum.metadata:
+        metadata = spectrum.metadata
+        metadata["precursor_mz"] = float(metadata["precursor_mz"])
+        spectrum.metadata = metadata
+        return spectrum
+    else:
+        raise ValueError("Precursor_mz missing. Apply 'add_precursor_mz' filter first.")
+
+
+def load_model(model_file, weights_file) -> Word2VecLight:
+    """
+    Read a lightweight version of a :class:`~gensim.models.Word2Vec` model from disk.
+
+    Parameters
+    ----------
+    model_file:
+        A path of json file to load the model.
+    weights_file:
+        A path of `.npy` file to load the model's weights.
+
+    Returns
+    -------
+    :class:`~spec2vec.serialization.model_importing.Word2VecLight` – a lightweight version of a
+    :class:`~gensim.models.Word2Vec`
+    """
+    with open(model_file, "r", encoding="utf-8") as f:
+        model: dict = json.load(f)
+        del (model["mapfile_path"])
+
+    weights = load_weights(weights_file, model["__weights_format"])
+    return Word2VecLight(model, weights)
+
+
+def main(argv):
+    parser = argparse.ArgumentParser(description="Compute MSP similarity scores")
+    parser.add_argument("-r", dest="ri_tolerance", type=float, help="Use RI filtering with given tolerance.")
+    parser.add_argument("-s", dest="symmetric", action='store_true', help="Computation is symmetric.")
+    parser.add_argument("--array_type", type=str, help="Type of array to use for storing scores (numpy or sparse).")
+    parser.add_argument("--ref", dest="references_filename", type=str, help="Path to reference spectra library.")
+    parser.add_argument("--ref_format", dest="references_format", type=str, help="Reference spectra library file format.")
+    parser.add_argument("--spec2vec_model", dest="spec2vec_model", type=str, help="Path to spec2vec model.")
+    parser.add_argument("--spec2vec_weights", dest="spec2vec_weights", type=str, help="Path to spec2vec weights.")
+    parser.add_argument("--allow_missing_percentage", dest="allowed_missing_percentage", type=lambda x: float(x) * 100.0, help="Maximum percentage of missing peaks in model corpus.")
+    parser.add_argument("queries_filename", type=str, help="Path to query spectra.")
+    parser.add_argument("queries_format", type=str, help="Query spectra file format.")
+    parser.add_argument("similarity_metric", type=str, help='Metric to use for matching.')
+    parser.add_argument("tolerance", type=float, help="Tolerance to use for peak matching.")
+    parser.add_argument("mz_power", type=float, help="The power to raise mz to in the cosine function.")
+    parser.add_argument("intensity_power", type=float, help="The power to raise intensity to in the cosine function.")
+    parser.add_argument("output_filename_scores", type=str, help="Path where to store the output .json scores.")
+    args = parser.parse_args()
+
+    if args.queries_format == 'msp':
+        queries_spectra = list(load_from_msp(args.queries_filename))
+    elif args.queries_format == 'mgf':
+        queries_spectra = list(load_from_mgf(args.queries_filename))
+    else:
+        raise ValueError(f'File format {args.queries_format} not supported for query spectra.')
+
+    if args.symmetric:
+        reference_spectra = queries_spectra.copy()
+    else:
+        if args.references_format == 'msp':
+            reference_spectra = list(load_from_msp(args.references_filename))
+        elif args.references_format == 'mgf':
+            reference_spectra = list(load_from_mgf(args.references_filename))
+        else:
+            raise ValueError(f'File format {args.references_format} not supported for reference spectra library.')
+
+    if args.similarity_metric == 'CosineGreedy':
+        similarity_metric = CosineGreedy(args.tolerance, args.mz_power, args.intensity_power)
+    elif args.similarity_metric == 'CosineHungarian':
+        similarity_metric = CosineHungarian(args.tolerance, args.mz_power, args.intensity_power)
+    elif args.similarity_metric == 'ModifiedCosine':
+        similarity_metric = ModifiedCosine(args.tolerance, args.mz_power, args.intensity_power)
+        reference_spectra = list(map(convert_precursor_mz, reference_spectra))
+        queries_spectra = list(map(convert_precursor_mz, queries_spectra))
+    elif args.similarity_metric == 'NeutralLossesCosine':
+        similarity_metric = NeutralLossesCosine(args.tolerance, args.mz_power, args.intensity_power)
+        reference_spectra = list(map(convert_precursor_mz, reference_spectra))
+        queries_spectra = list(map(convert_precursor_mz, queries_spectra))
+    elif args.similarity_metric == 'Spec2Vec':
+        model = load_model(args.spec2vec_model, args.spec2vec_weights)
+        similarity_metric = Spec2Vec(model, intensity_weighting_power=args.intensity_power, allowed_missing_percentage=args.allowed_missing_percentage)
+    else:
+        return -1
+
+    print("Calculating scores...")
+    scores = calculate_scores(
+        references=reference_spectra,
+        queries=queries_spectra,
+        array_type=args.array_type,
+        similarity_function=similarity_metric,
+        is_symmetric=args.symmetric
+    )
+
+    if args.ri_tolerance is not None:
+        print("RI filtering with tolerance ", args.ri_tolerance)
+        ri_matches = calculate_scores(references=reference_spectra,
+                                      queries=queries_spectra,
+                                      similarity_function=MetadataMatch("retention_index", "difference", args.ri_tolerance),
+                                      array_type="numpy",
+                                      is_symmetric=args.symmetric).scores
+        scores.scores.add_coo_matrix(ri_matches, "MetadataMatch", join_type="inner")
+
+    write_outputs(args, scores)
+    return 0
+
+
+def write_outputs(args, scores):
+    """Write Scores to json file."""
+    print("Storing outputs...")
+    scores.to_json(args.output_filename_scores)
+
+
+if __name__ == "__main__":
+    main(argv=sys.argv[1:])
+    pass
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_split.py	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,90 @@
+import argparse
+import itertools
+import os
+from typing import List
+
+from matchms.exporting import save_as_msp
+from matchms.importing import load_from_msp
+
+
+def get_spectra_names(spectra: list) -> List[str]:
+    """Read the keyword 'compound_name' from a spectra.
+
+    Args:
+        spectra (list): List of individual spectra.
+
+    Returns:
+        List[str]: List with 'compoud_name' of individual spectra.
+    """
+    return [x.get("compound_name") for x in spectra]
+
+
+def make_outdir(outdir: str):
+    """Create destination directory.
+
+    Args:
+        outdir (str): Path to destination directory where split spectra files are generated.
+    """
+    return os.mkdir(outdir)
+
+
+def write_spectra(spectra, outdir):
+    """Generates MSP files of individual spectra.
+
+    Args:
+        spectra (List[Spectrum]): Spectra to write to file
+        outdir   (str): Path to destination directory.
+    """
+    names = get_spectra_names(spectra)
+    for i in range(len(spectra)):
+        outpath = assemble_outpath(names[i], outdir)
+        save_as_msp(spectra[i], outpath)
+
+
+def assemble_outpath(name, outdir):
+    """Filter special chracteres from name.
+
+    Args:
+        name   (str): Name to be filetered.
+        outdir (str): Path to destination directory.
+    """
+    filename = ''.join(filter(str.isalnum, name))
+    outfile = str(filename) + ".msp"
+    outpath = os.path.join(outdir, outfile)
+    return outpath
+
+
+def split_round_robin(iterable, num_chunks):
+    chunks = [list() for _ in range(num_chunks)]
+    index = itertools.cycle(range(num_chunks))
+    for value in iterable:
+        chunks[next(index)].append(value)
+    chunks = filter(lambda x: len(x) > 0, chunks)
+    return chunks
+
+
+listarg = argparse.ArgumentParser()
+listarg.add_argument('--filename', type=str)
+listarg.add_argument('--method', type=str)
+listarg.add_argument('--outdir', type=str)
+listarg.add_argument('--parameter', type=int)
+args = listarg.parse_args()
+outdir = args.outdir
+filename = args.filename
+method = args.method
+parameter = args.parameter
+
+
+if __name__ == "__main__":
+    spectra = load_from_msp(filename, metadata_harmonization=True)
+    make_outdir(outdir)
+
+    if method == "one-per-file":
+        write_spectra(list(spectra), outdir)
+    else:
+        if method == "chunk-size":
+            chunks = iter(lambda: list(itertools.islice(spectra, parameter)), [])
+        elif method == "num-chunks":
+            chunks = split_round_robin(spectra, parameter)
+        for i, x in enumerate(chunks):
+            save_as_msp(x, os.path.join(outdir, f"chunk_{i}.msp"))
--- a/test-data/convert/harmonized_msp_out.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/convert/harmonized_msp_out.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -3,18 +3,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C4H10NO3PS
 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
-INCHI: 
 SMILES: COP(=O)(N=C(O)C)SC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.09368    1128.0
@@ -39,18 +36,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H11NO2
 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1cccc2)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 145.06491   1326147.0
@@ -60,18 +54,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H16NO5P
 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
-INCHI: 
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 112.074     102027.0
@@ -85,18 +76,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO3PS2
 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(CSP(=S)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 88.0219     548446.0
@@ -113,18 +101,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H22NO4Cl
 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 114.05532   468862.0
@@ -155,18 +140,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C2H8NO2PS
 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
-INCHI: 
 SMILES: COP(=O)(SC)N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 98.00042    37721.0
@@ -179,18 +161,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H13O6P
 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 99.04416    295529.0
@@ -203,18 +182,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO4PS
 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(CSP(=O)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 104.01654   86844.0
@@ -228,18 +204,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H20O6P2S3
 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
-INCHI: 
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 124.98233   218400.0
@@ -292,18 +265,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C4H8O4Cl3P
 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
-INCHI: 
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 93.01007    104589.0
@@ -316,18 +286,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H18NO4PS2
 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
-INCHI: 
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 118.03215   464396.0
@@ -339,18 +306,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0
@@ -368,18 +332,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H30N2O5S
 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 90.03748    30498.0
@@ -410,18 +371,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
-INCHI: 
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0
@@ -439,18 +397,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H26N2O5S
 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
 87.02665    170322.0
@@ -508,18 +463,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N3OS
 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     456372.0
@@ -536,18 +488,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H16N4OS
 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 88.0219     230604.0
@@ -565,18 +514,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H8N4OS
 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.04957    154355.0
@@ -592,18 +538,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCSCc1ccccc1OC(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    42106.0
@@ -618,18 +561,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 121.06488   799606.0
@@ -642,18 +582,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO3
 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05442    804154.0
@@ -672,18 +609,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N2O2Cl
 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 94.04169    27706.0
@@ -726,18 +660,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13N2OCl
 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 89.03883    57032.0
@@ -760,18 +691,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H22N2O
 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=NC1CCCCCCC1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.07108    1303776.0
@@ -784,18 +712,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H21NO4
 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 152.07103   98482.0
@@ -811,18 +736,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H9N2O2ClF2
 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 141.01498   340685.0
@@ -834,18 +756,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2OCl2
 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 123.99487   30141.0
@@ -862,18 +781,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    26554.0
@@ -888,18 +804,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 109.02843   576717.0
@@ -912,18 +825,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
-INCHI: 
 SMILES: CCC(c1ccccc1OC(=NC)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 95.04929    2304002.0
@@ -937,18 +847,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H11N2O3ClF6
 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 140.03102   198040.0
@@ -966,18 +873,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N2OF3
 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 133.02617   72647.0
@@ -1000,18 +904,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H10N3OCl
 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.04498    1144138.0
@@ -1026,18 +927,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO4
 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 135.08051   61121.0
@@ -1053,18 +951,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O7ClF3
 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
-INCHI: 
 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
 104.04956   303700.0
@@ -1111,18 +1006,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H28N2O3
 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
-INCHI: 
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 116.07085   2061421.0
@@ -1140,18 +1032,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O
 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 91.05442    804905.0
@@ -1187,18 +1076,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2O2Cl2
 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 123.99524   160993.0
@@ -1224,18 +1110,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Br
 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 90.03403    60649.0
@@ -1259,18 +1142,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Cl
 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.03403    245033.0
@@ -1295,18 +1175,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 88.03963    3398675.0
@@ -1319,18 +1196,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H12N2O
 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 90.94795    13666.0
@@ -1347,18 +1221,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2
 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 95.04929    1741248.0
@@ -1371,18 +1242,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H18N3O4Cl
 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 162.0554    983545.0
@@ -1402,18 +1270,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     933541.0
@@ -1430,18 +1295,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04957    227079.0
@@ -1458,18 +1320,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16NOClS
 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 89.03883    1114558.0
@@ -1481,18 +1340,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H10N2O3ClF3
 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 113.01541   658622.0
@@ -1508,18 +1364,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13NO2
 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(OC(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 91.05442    8291.0
@@ -1541,18 +1394,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO3
 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.03366    11976.0
@@ -1567,18 +1417,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2OCl2
 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 88.11217    614563.0
@@ -1599,18 +1446,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H18N4O2
 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.07622    1062158.0
@@ -1635,18 +1479,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 109.0651    1911986.0
@@ -1658,18 +1499,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H17N5S
 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    494786.0
@@ -1693,18 +1531,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O5
 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
 120.04499   298934.0
@@ -1759,18 +1594,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H23NO3
 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
-INCHI: 
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05441    11560916.0
@@ -1787,18 +1619,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H12N2OCl2
 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 96.04461    588528.0
@@ -1834,18 +1663,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2O3
 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
-INCHI: 
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.07622    86855.0
@@ -1866,18 +1692,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H14N3O3Cl2F3
 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
-INCHI: 
 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
 87.03558    102938.0
@@ -1961,18 +1784,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H14N5O2BrCl2
 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 283.92297   5735542.0
@@ -1985,18 +1805,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H8N4Cl2
 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 92.0498     44376.0
@@ -2010,18 +1827,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3
 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.03882    250501.0
@@ -2098,18 +1912,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
-INCHI: 
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 85.05116    569181.0
@@ -2127,18 +1938,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
-INCHI: 
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.05095    323769.0
@@ -2159,18 +1967,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H22N2O3
 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 89.03882    267042.0
@@ -2204,18 +2009,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H22N2O
 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    199112.0
@@ -2238,18 +2040,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17NO2Cl2
 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.01299    111399.0
@@ -2264,18 +2063,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C24H27N3O4
 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
 91.04206    117996.0
@@ -2374,18 +2170,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H6N3OF3
 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 98.04052    1513015.0
@@ -2416,18 +2209,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H16N4O5ClF
 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
 90.03426    262008.0
@@ -2521,18 +2311,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H16NO2F3
 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 111.04436   4020810.0
@@ -2553,18 +2340,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
-INCHI: 
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 95.01299    22120298.0
@@ -2574,18 +2358,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H14N2OCl2
 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
-INCHI: 
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 102.04659   83349.0
@@ -2611,18 +2392,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N5O2Cl
 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
 99.05553    45726.0
@@ -2667,18 +2445,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22NO4Cl
 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
-INCHI: 
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 204.10207   530532.0
@@ -2692,18 +2467,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3
 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
 89.03882    517274.0
@@ -2814,18 +2586,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N4O3
 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
-INCHI: 
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 87.07939    212770.0
@@ -2847,18 +2616,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C24H16N4O2F6
 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
 89.03882    112603.0
@@ -2900,18 +2666,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H21NO4
 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
-INCHI: 
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 91.05441    81742.0
@@ -2944,18 +2707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N4Cl
 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
-INCHI: 
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    46919.0
@@ -2982,18 +2742,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H18N2O4
 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
-INCHI: 
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 102.05517   448694.0
@@ -3009,18 +2766,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H16N3O2Cl3
 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 265.95453   2776909.0
@@ -3032,18 +2786,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
@@ -3068,18 +2819,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
@@ -3110,18 +2858,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N5O
 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 96.04461    383408.0
@@ -3132,18 +2877,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15NO2
 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04956    222486.0
@@ -3160,18 +2902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13N3
 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
 91.05441    269141.0
@@ -3223,18 +2962,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19NO3
 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
-INCHI: 
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 91.05465    1995486.0
@@ -3264,18 +3000,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO2
 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05465    4818532.0
@@ -3292,18 +3025,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
-INCHI: 
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   10585697.0
@@ -3316,18 +3046,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 90.01088    682936.0
@@ -3353,18 +3080,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
@@ -3389,18 +3113,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
@@ -3431,18 +3152,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16N3O2Cl
 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
-INCHI: 
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 91.05441    220380.0
@@ -3485,18 +3203,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19N2O4F3
 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
 89.03905    311273.0
@@ -3525,18 +3240,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16Cl3NO2
 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
-INCHI: 
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 122.99966   189624.0
@@ -3552,18 +3264,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H8NOCl2F
 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
 113.04024   951160.0
@@ -3600,18 +3309,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22O6
 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
-INCHI: 
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
 91.05441    20240.0
@@ -3738,18 +3444,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-INCHI: 
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0
@@ -3774,18 +3477,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-INCHI: 
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0
@@ -3816,18 +3516,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
-INCHI: 
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   3396827.0
@@ -3840,18 +3537,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H6N2OS2
 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSC(=O)c1cccc2c1snn2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 90.96726    85952.0
@@ -3879,18 +3573,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H24N4O3S
 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
 86.07153    235598.0
@@ -3954,18 +3645,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H23N3OS
 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 86.06017    3955916.0
@@ -3981,18 +3669,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13NO2S
 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 86.99005    83162.0
@@ -4022,18 +3707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
-INCHI: 
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
 89.0422     26517.0
@@ -4135,18 +3817,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
-INCHI: 
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.0422     98238.0
@@ -4223,18 +3902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H8N5O2ClS
 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 113.01702   68898.0
@@ -4255,18 +3931,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H13N4O2ClS
 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 108.01175   7160721.0
@@ -4289,18 +3962,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H9N4OCl2F3S
 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 212.94865   522963.0
@@ -4320,18 +3990,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H18O5S
 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
-INCHI: 
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 121.06523   2086509.0
@@ -4350,18 +4017,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H17N3OS
 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
-INCHI: 
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
 92.0498     32114948.0
@@ -4393,18 +4057,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H4N4OCl2F6S
 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 85.96982    4313.0
@@ -4457,18 +4118,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3O2F4S
 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 124.05603   201655.0
@@ -4482,18 +4140,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H21N2O2ClS
 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
-INCHI: 
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 115.0543    1419536.0
@@ -4520,18 +4175,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H14N2O2S
 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05441    4904942.0
@@ -4550,18 +4202,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13NO7S
 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 92.0498     20384.0
@@ -4591,18 +4240,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H21N5OS
 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
-INCHI: 
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.03273    1224280.0
@@ -4626,18 +4272,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H14N4OS
 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
 85.08886    22454.0
@@ -4708,18 +4351,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0
@@ -4743,18 +4383,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H25N2OClS
 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 147.11726   1746679.0
@@ -4766,18 +4403,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H15N5S
 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.03273    299056.0
@@ -4798,18 +4432,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H10N4O3Cl2F2S
 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 92.03084    36986.0
@@ -4866,18 +4497,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0
@@ -4901,18 +4529,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H7N3S
 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
-INCHI: 
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.0498     482307.0
@@ -4928,18 +4553,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H9N4ClS
 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 90.03403    1177314.0
@@ -4954,18 +4576,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H10N5O3ClS
 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 131.96729   856494.0
@@ -4984,18 +4603,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H7N3S
 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1cccc2c1n1cnnc1s2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 92.0498     1103195.0
@@ -5014,18 +4630,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OCl2
 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
 129.01041   62692.0
@@ -5094,18 +4707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N4Cl
 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
-INCHI: 
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 89.03882    491858.0
@@ -5123,18 +4733,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H8N5OCl2F
 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 108.02471   848273.0
@@ -5165,18 +4772,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H13N3OF2
 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 109.04492   5549990.0
@@ -5196,18 +4800,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H8N2O
 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 92.0498     2714348.0
@@ -5231,18 +4832,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    111896.0
@@ -5255,18 +4853,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    144933.0
@@ -5279,18 +4874,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H19N3OCl2
 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 122.99965   485826.0
@@ -5310,18 +4902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N3O3Cl2
 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 129.07021   341601.0
@@ -5343,18 +4932,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3OCl2
 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
 87.0807     115189.0
@@ -5415,18 +5001,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H13N3OClF
 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.05464    783917.0
@@ -5447,18 +5030,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3O2Cl2
 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 122.99965   480348.0
@@ -5477,18 +5057,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H19N3O
 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
 93.07027    325229.0
@@ -5529,18 +5106,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17N3OCl2
 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
-INCHI: 
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 115.05463   149487.0
@@ -5565,18 +5139,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    79221.0
@@ -5603,18 +5174,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H22N3OCl
 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 95.08585    468079.0
@@ -5636,18 +5204,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OClF
 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 113.03991   15277.0
@@ -5715,18 +5280,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H20N3OCl
 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
-INCHI: 
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 87.0807     394679.0
@@ -5757,18 +5319,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15N3Cl2
 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
-INCHI: 
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 102.04659   746383.0
@@ -5782,18 +5341,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3O2Cl2
 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 122.99965   303053.0
@@ -5807,18 +5363,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H22N3OCl
 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 89.03882    78455.0
@@ -5842,18 +5395,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H11N3OCl2F4
 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 115.05463   210733.0
@@ -5868,18 +5418,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N3OClF3
 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 278.05542   29552484.0
@@ -5890,18 +5437,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H20N3OCl
 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
-INCHI: 
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 89.03882    57349.0
@@ -5969,18 +5513,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C43H69NO10
 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
-INCHI: 
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 85.06505    76410.0
@@ -6010,18 +5551,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C49H75NO13
 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
-INCHI: 
 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 95.04928    292923.0
@@ -6041,18 +5579,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H33NO
 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
-INCHI: 
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    1025363.0
@@ -6075,18 +5610,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H24O4Cl2
 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 313.03357   548684.0
@@ -6098,18 +5630,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C41H65NO10
 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
-INCHI: 
 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 85.06505    290872.0
@@ -6142,18 +5671,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H27NO5
 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 117.07031   3145654.0
@@ -6187,18 +5713,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C42H69NO10
 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
-INCHI: 
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 87.04429    367892.0
@@ -6226,18 +5749,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C25H24N4F6
 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 86.09703    592073.0
@@ -6294,18 +5814,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   176701.0
@@ -6319,18 +5836,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   247123.0
@@ -6344,18 +5858,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     201548.0
@@ -6366,18 +5877,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     107829.0
@@ -6388,18 +5896,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 93.03365    1796.0
@@ -6421,18 +5926,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.05441    6330.0
@@ -6456,18 +5958,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O2
 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 134.07283   2632951.0
@@ -6481,18 +5980,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H21N2OCl
 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 89.03881    550831.0
@@ -6506,18 +6002,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 136.03947   1773399.0
@@ -6529,18 +6022,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 136.03947   2596929.0
--- a/test-data/convert/harmonized_msp_peakcomments_out.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/convert/harmonized_msp_peakcomments_out.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -3,18 +3,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C4H10NO3PS
 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
-INCHI: 
 SMILES: COP(=O)(N=C(O)C)SC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.09368    1128.0
@@ -39,18 +36,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H11NO2
 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1cccc2)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 145.06491   1326147.0   "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
@@ -60,18 +54,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H16NO5P
 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
-INCHI: 
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 112.074     102027.0
@@ -85,18 +76,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO3PS2
 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(CSP(=S)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 88.0219     548446.0    "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
@@ -113,18 +101,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H22NO4Cl
 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 114.05532   468862.0    "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
@@ -155,18 +140,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C2H8NO2PS
 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
-INCHI: 
 SMILES: COP(=O)(SC)N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 98.00042    37721.0
@@ -179,18 +161,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H13O6P
 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 99.04416    295529.0    "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
@@ -203,18 +182,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C5H12NO4PS
 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(CSP(=O)(OC)OC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 104.01654   86844.0     "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
@@ -228,18 +204,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H20O6P2S3
 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
-INCHI: 
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 124.98233   218400.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
@@ -292,18 +265,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C4H8O4Cl3P
 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
-INCHI: 
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 93.01007    104589.0
@@ -316,18 +286,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H18NO4PS2
 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
-INCHI: 
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 118.03215   464396.0    "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
@@ -339,18 +306,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
@@ -368,18 +332,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H30N2O5S
 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 90.03748    30498.0     "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
@@ -410,18 +371,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N2O4S
 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
-INCHI: 
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
@@ -439,18 +397,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H26N2O5S
 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
 87.02665    170322.0    "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
@@ -508,18 +463,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N3OS
 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     456372.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -536,18 +488,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H16N4OS
 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 88.0219     230604.0    "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
@@ -565,18 +514,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H8N4OS
 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.04957    154355.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -592,18 +538,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCSCc1ccccc1OC(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    42106.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -618,18 +561,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2S
 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 121.06488   799606.0    "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
@@ -642,18 +582,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO3
 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05442    804154.0    "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -672,18 +609,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N2O2Cl
 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 94.04169    27706.0     "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
@@ -726,18 +660,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13N2OCl
 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 89.03883    57032.0     "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -760,18 +691,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H22N2O
 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=NC1CCCCCCC1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.07108    1303776.0   "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
@@ -784,18 +712,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H21NO4
 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 152.07103   98482.0     "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
@@ -811,18 +736,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H9N2O2ClF2
 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 141.01498   340685.0    "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
@@ -834,18 +756,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2OCl2
 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 123.99487   30141.0     "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
@@ -862,18 +781,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.04929    26554.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -888,18 +804,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H13NO4
 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 109.02843   576717.0    "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
@@ -912,18 +825,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
-INCHI: 
 SMILES: CCC(c1ccccc1OC(=NC)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 95.04929    2304002.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -937,18 +847,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H11N2O3ClF6
 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 140.03102   198040.0    "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
@@ -966,18 +873,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N2OF3
 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 133.02617   72647.0     "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
@@ -1000,18 +904,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H10N3OCl
 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.04498    1144138.0   "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
@@ -1026,18 +927,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H15NO4
 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 135.08051   61121.0     "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
@@ -1053,18 +951,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O7ClF3
 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
-INCHI: 
 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
 104.04956   303700.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
@@ -1111,18 +1006,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H28N2O3
 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
-INCHI: 
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 116.07085   2061421.0   "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
@@ -1140,18 +1032,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O
 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 91.05442    804905.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -1187,18 +1076,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N2O2Cl2
 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 123.99524   160993.0    "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
@@ -1224,18 +1110,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Br
 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 90.03403    60649.0     "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
@@ -1259,18 +1142,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H11N2O2Cl
 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 90.03403    245033.0    "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
@@ -1295,18 +1175,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 88.03963    3398675.0   "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
@@ -1319,18 +1196,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H12N2O
 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 90.94795    13666.0
@@ -1347,18 +1221,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO2
 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 95.04929    1741248.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
@@ -1371,18 +1242,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H18N3O4Cl
 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 162.0554    983545.0    "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
@@ -1402,18 +1270,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.0498     933541.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -1430,18 +1295,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04957    227079.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -1458,18 +1320,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16NOClS
 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 89.03883    1114558.0   "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -1481,18 +1340,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H10N2O3ClF3
 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 113.01541   658622.0    "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
@@ -1508,18 +1364,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H13NO2
 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(OC(=Nc1ccccc1)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 91.05442    8291.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -1541,18 +1394,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15NO3
 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 93.03366    11976.0     "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
@@ -1567,18 +1417,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2OCl2
 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 88.11217    614563.0
@@ -1599,18 +1446,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H18N4O2
 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.07622    1062158.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
@@ -1635,18 +1479,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H17NO2
 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 109.0651    1911986.0   "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
@@ -1658,18 +1499,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H17N5S
 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    494786.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -1693,18 +1531,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C22H17N3O5
 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
 120.04499   298934.0    "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
@@ -1759,18 +1594,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H23NO3
 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
-INCHI: 
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05441    11560916.0  "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -1787,18 +1619,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H12N2OCl2
 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
 96.04461    588528.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
@@ -1834,18 +1663,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H16N2O3
 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
-INCHI: 
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.07622    86855.0     "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
@@ -1866,18 +1692,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H14N3O3Cl2F3
 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
-INCHI: 
 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
 87.03558    102938.0    "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
@@ -1961,18 +1784,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H14N5O2BrCl2
 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 283.92297   5735542.0   "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
@@ -1985,18 +1805,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H8N4Cl2
 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 92.0498     44376.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
@@ -2010,18 +1827,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3
 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.03882    250501.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -2098,18 +1912,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
-INCHI: 
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 85.05116    569181.0    "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
@@ -2127,18 +1938,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
-INCHI: 
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 85.05095    323769.0
@@ -2159,18 +1967,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H22N2O3
 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 89.03882    267042.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -2204,18 +2009,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H22N2O
 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    199112.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -2238,18 +2040,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17NO2Cl2
 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 95.01299    111399.0    "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
@@ -2264,18 +2063,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C24H27N3O4
 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
 91.04206    117996.0    "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
@@ -2374,18 +2170,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H6N3OF3
 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 98.04052    1513015.0   "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
@@ -2416,18 +2209,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H16N4O5ClF
 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
 90.03426    262008.0    "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
@@ -2521,18 +2311,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H16NO2F3
 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 111.04436   4020810.0   "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
@@ -2553,18 +2340,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO4
 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
-INCHI: 
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
 95.01299    22120298.0  "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
@@ -2574,18 +2358,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H14N2OCl2
 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
-INCHI: 
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 102.04659   83349.0     "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
@@ -2611,18 +2392,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H10N5O2Cl
 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
 99.05553    45726.0     "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
@@ -2667,18 +2445,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22NO4Cl
 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
-INCHI: 
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 204.10207   530532.0    "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
@@ -2692,18 +2467,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3
 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
 89.03882    517274.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -2814,18 +2586,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C7H14N4O3
 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
-INCHI: 
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 87.07939    212770.0
@@ -2847,18 +2616,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C24H16N4O2F6
 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
 89.03882    112603.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -2900,18 +2666,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H21NO4
 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
-INCHI: 
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 91.05441    81742.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -2944,18 +2707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N4Cl
 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
-INCHI: 
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    46919.0     "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -2982,18 +2742,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H18N2O4
 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
-INCHI: 
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 102.05517   448694.0    "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
@@ -3009,18 +2766,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H16N3O2Cl3
 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 265.95453   2776909.0   "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
@@ -3032,18 +2786,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3068,18 +2819,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
-INCHI: 
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3110,18 +2858,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H11N5O
 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 96.04461    383408.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
@@ -3132,18 +2877,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15NO2
 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 92.04956    222486.0
@@ -3160,18 +2902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13N3
 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
 91.05441    269141.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -3223,18 +2962,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19NO3
 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
-INCHI: 
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 91.05465    1995486.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -3264,18 +3000,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H19NO2
 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
 91.05465    4818532.0   "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -3292,18 +3025,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
-INCHI: 
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   10585697.0  "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
@@ -3316,18 +3046,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
 90.01088    682936.0    "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
@@ -3353,18 +3080,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3389,18 +3113,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3431,18 +3152,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16N3O2Cl
 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
-INCHI: 
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
 91.05441    220380.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -3485,18 +3203,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H19N2O4F3
 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
 89.03905    311273.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -3525,18 +3240,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H16Cl3NO2
 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
-INCHI: 
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 122.99966   189624.0    "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
@@ -3552,18 +3264,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H8NOCl2F
 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
 113.04024   951160.0    "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
@@ -3600,18 +3309,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C23H22O6
 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
-INCHI: 
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
 91.05441    20240.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -3738,18 +3444,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-INCHI: 
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3774,18 +3477,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-INCHI: 
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -3816,18 +3516,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
-INCHI: 
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 100.11219   3396827.0   "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
@@ -3840,18 +3537,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H6N2OS2
 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSC(=O)c1cccc2c1snn2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 90.96726    85952.0     "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
@@ -3879,18 +3573,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H24N4O3S
 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
 86.07153    235598.0    "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
@@ -3954,18 +3645,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H23N3OS
 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 86.06017    3955916.0   "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
@@ -3981,18 +3669,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H13NO2S
 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 86.99005    83162.0     "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
@@ -4022,18 +3707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
-INCHI: 
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
 89.0422     26517.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
@@ -4135,18 +3817,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
-INCHI: 
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
 89.0422     98238.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
@@ -4223,18 +3902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C6H8N5O2ClS
 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 113.01702   68898.0     "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
@@ -4255,18 +3931,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H13N4O2ClS
 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 108.01175   7160721.0   "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
@@ -4289,18 +3962,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H9N4OCl2F3S
 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 212.94865   522963.0    "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
@@ -4320,18 +3990,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H18O5S
 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
-INCHI: 
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 121.06523   2086509.0   "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
@@ -4350,18 +4017,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H17N3OS
 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
-INCHI: 
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
 92.0498     32114948.0  "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -4393,18 +4057,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H4N4OCl2F6S
 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
 85.96982    4313.0      "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
@@ -4457,18 +4118,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13N3O2F4S
 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 124.05603   201655.0    "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
@@ -4482,18 +4140,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H21N2O2ClS
 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
-INCHI: 
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 115.0543    1419536.0   "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
@@ -4520,18 +4175,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H14N2O2S
 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 91.05441    4904942.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -4550,18 +4202,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H13NO7S
 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 92.0498     20384.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
@@ -4591,18 +4240,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H21N5OS
 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
-INCHI: 
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.03273    1224280.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
@@ -4626,18 +4272,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H14N4OS
 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
 85.08886    22454.0     "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
@@ -4708,18 +4351,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
-INCHI: 
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -4743,18 +4383,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H25N2OClS
 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
-INCHI: 
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 147.11726   1746679.0   "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
@@ -4766,18 +4403,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H15N5S
 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.03273    299056.0    "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
@@ -4798,18 +4432,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H10N4O3Cl2F2S
 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 92.03084    36986.0     "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
@@ -4866,18 +4497,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H19N5S
 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
@@ -4901,18 +4529,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H7N3S
 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
-INCHI: 
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
 92.0498     482307.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -4928,18 +4553,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C10H9N4ClS
 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
-INCHI: 
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 90.03403    1177314.0   "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
@@ -4954,18 +4576,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C8H10N5O3ClS
 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 131.96729   856494.0    "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
@@ -4984,18 +4603,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H7N3S
 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
-INCHI: 
 SMILES: Cc1cccc2c1n1cnnc1s2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 92.0498     1103195.0   "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
@@ -5014,18 +4630,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OCl2
 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
 129.01041   62692.0     "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
@@ -5094,18 +4707,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N4Cl
 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
-INCHI: 
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
 89.03882    491858.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5123,18 +4733,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H8N5OCl2F
 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 108.02471   848273.0    "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
@@ -5165,18 +4772,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H13N3OF2
 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 109.04492   5549990.0   "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
@@ -5196,18 +4800,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H8N2O
 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
-INCHI: 
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 92.0498     2714348.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
@@ -5231,18 +4832,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    111896.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -5255,18 +4853,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
 89.03882    144933.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
@@ -5279,18 +4874,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H19N3OCl2
 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 122.99965   485826.0    "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
@@ -5310,18 +4902,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H17N3O3Cl2
 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 129.07021   341601.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
@@ -5343,18 +4932,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3OCl2
 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
 87.0807     115189.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
@@ -5415,18 +5001,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H13N3OClF
 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
 91.05464    783917.0    "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -5447,18 +5030,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H15N3O2Cl2
 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
 122.99965   480348.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
@@ -5477,18 +5057,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H19N3O
 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
 93.07027    325229.0    "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
@@ -5529,18 +5106,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C14H17N3OCl2
 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
-INCHI: 
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
 115.05463   149487.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
@@ -5565,18 +5139,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C18H24N3OCl
 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
 89.03882    79221.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5603,18 +5174,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H22N3OCl
 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
-INCHI: 
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 95.08585    468079.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
@@ -5636,18 +5204,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H12N2OClF
 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
-INCHI: 
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 113.03991   15277.0     "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
@@ -5715,18 +5280,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H20N3OCl
 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
-INCHI: 
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
 87.0807     394679.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
@@ -5757,18 +5319,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H15N3Cl2
 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
-INCHI: 
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 102.04659   746383.0    "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
@@ -5782,18 +5341,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H17N3O2Cl2
 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 122.99965   303053.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
@@ -5807,18 +5363,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H22N3OCl
 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 89.03882    78455.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5842,18 +5395,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C13H11N3OCl2F4
 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
-INCHI: 
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
 115.05463   210733.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
@@ -5868,18 +5418,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C15H15N3OClF3
 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 278.05542   29552484.0  "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
@@ -5890,18 +5437,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C17H20N3OCl
 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
-INCHI: 
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
 89.03882    57349.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -5969,18 +5513,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C43H69NO10
 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
-INCHI: 
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
 85.06505    76410.0     "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
@@ -6010,18 +5551,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C49H75NO13
 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
-INCHI: 
 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
 95.04928    292923.0    "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
@@ -6041,18 +5579,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C20H33NO
 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
-INCHI: 
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
 91.05441    1025363.0   "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
@@ -6075,18 +5610,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H24O4Cl2
 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 313.03357   548684.0
@@ -6098,18 +5630,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C41H65NO10
 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
-INCHI: 
 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
 85.06505    290872.0    "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
@@ -6142,18 +5671,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C21H27NO5
 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
 117.07031   3145654.0   "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
@@ -6187,18 +5713,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C42H69NO10
 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
-INCHI: 
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
 87.04429    367892.0    "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
@@ -6226,18 +5749,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C25H24N4F6
 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
-INCHI: 
 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
 86.09703    592073.0    "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
@@ -6294,18 +5814,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   176701.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
@@ -6319,18 +5836,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 120.05733   247123.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
@@ -6344,18 +5858,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     201548.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
@@ -6366,18 +5877,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCCOC(=NCCCN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 86.0966     107829.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
@@ -6388,18 +5896,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
 93.03365    1796.0      "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
@@ -6421,18 +5926,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
 91.05441    6330.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
@@ -6456,18 +5958,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C12H18N2O2
 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
-INCHI: 
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 134.07283   2632951.0   "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
@@ -6481,18 +5980,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C19H21N2OCl
 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
-INCHI: 
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
 89.03881    550831.0    "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
@@ -6506,18 +6002,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
-INCHI: 
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
 136.03947   1773399.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
@@ -6529,18 +6022,15 @@
 SPECTRUMTYPE: Centroid
 FORMULA: C16H16N2O4
 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
-INCHI: 
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMMENT: 
 COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
 ADDUCT: [M+H]+
-COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
 136.03947   2596929.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/fingerprints/cosine.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 5, "n_col": 7, "row": [0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4], "col": [0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6], "data": [[0.0563436169819011], [0.05741692517632146], [0.1213570784945665], [0.0563436169819011], [0.06510467359823571], [0.06311869632330808], [0.161218884399274], [0.4023956421624664], [0.4011466400553764], [0.27508612307793867], [0.4023956421624664], [0.1549884934836848], [0.27137377914817884], [0.2569780843750233], [0.08328129877731794], [0.08486775178136235], [0.14708952027694389], [0.08328129877731794], [0.07698478818604926], [0.12056651728064088], [0.1588647043434069], [0.06928995160692483], [0.07060987881136029], [0.11939348655940786], [0.06928995160692483], [0.09912695235553014], [0.09724046213130343], [0.14728100877622677], [0.16031154731160938], [0.1520987974102627], [0.22384378823632398], [0.16031154731160938], [0.13626771391646142], [0.2000718754617515], [0.36485712884822324]], "dtype": [["FingerprintSimilarity_cosine", "<f8"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/fingerprints/dice.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 5, "n_col": 7, "row": [0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4], "col": [0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6], "data": [[0.045454545454545456], [0.04580152671755725], [0.11976047904191617], [0.045454545454545456], [0.059800664451827246], [0.06310679611650485], [0.1549053356282272], [0.3108108108108108], [0.30612244897959184], [0.27392120075046905], [0.3108108108108108], [0.13813813813813813], [0.2702702702702703], [0.25122349102773245], [0.06230529595015576], [0.06269592476489028], [0.14695340501792115], [0.06230529595015576], [0.0670391061452514], [0.11940298507462686], [0.15673981191222572], [0.05761316872427984], [0.058091286307053944], [0.11666666666666667], [0.05761316872427984], [0.09285714285714286], [0.09718670076726342], [0.1392857142857143], [0.08787878787878788], [0.08206686930091185], [0.20958751393534003], [0.08787878787878788], [0.09182209469153516], [0.17326732673267325], [0.3541453428863869]], "dtype": [["FingerprintSimilarity_dice", "<f8"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/fingerprints/jaccard_scores.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 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"smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 3, 4, 5, 6], "col": [0, 1, 0, 1, 2, 3, 4, 5, 6], "data": [[true, true, 1.0], [true, true, 0.9629629629629629], [true, true, 0.9629629629629629], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"], ["MetadataMatch_retention_index_difference_20.0_f0", "|b1"], ["FingerprintSimilarity_jaccard", "<f8"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/formatter/fill2_formatted.tsv	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,8 @@
+query	reference	CosineGreedy_score	CosineGreedy_matches	MetadataMatch_MetadataMatch
+C001	C001	0.9999999999999994	160	1.0
+C002	C001	0.009949950543146832	45	1.0
+C001	C002	0.009949950543146832	45	1.0
+C002	C002	1.0	154	1.0
+C003	C002	0.051811021915120416	49	1.0
+C002	C003	0.051811021915120416	49	1.0
+C003	C003	1.0000000000000002	135	1.0
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/formatter/fill2_trunc_scores_with_metadata_match.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
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\ No newline at end of file
--- a/test-data/formatter/test2_threshold_formatting.tsv	Thu May 25 09:06:20 2023 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,21 +0,0 @@
-query	reference	matches	score
-C038	Temephos	3	0.4479813614745304
-C041	Tebuthiuron	3	0.8149016029858368
-C029	Tebuthiuron	4	0.7578160314442438
-C022	Tebuthiuron	5	0.5445755137228012
-C039	Chloroxuron	5	0.7904224091921885
-C005	Forchlorfenuron	3	0.4718886768467089
-C034	Fenuron	4	0.4133963957082293
-C029	Ametryn	5	0.42431125511334006
-C041	Dimoxystrobin	5	0.8072997046898676
-C029	Dimoxystrobin	4	0.7523284529176055
-C015	Dimoxystrobin	4	0.42066129038267897
-C022	Dimoxystrobin	3	0.41284063372275814
-C005	Dinotefuran	4	0.48748010990419266
-C034	Tebufenpyrad	6	0.49374627461317955
-C120	Tebufenpyrad	4	0.40579598696856434
-C010	Mefenacet	4	0.43004982863660707
-C029	Simetryn	4	0.43277920021386995
-C001	Sulfentrazone	18	0.5628769859493975
-C025	Fuberidazole	6	0.52564792144262
-C002	Fuberidazole	10	0.42228986210263
--- a/test-data/formatter/test2_topk_formatting.tsv	Thu May 25 09:06:20 2023 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,154 +0,0 @@
-query	reference	matches	score
-C001	Sulfentrazone	18	0.5628769859493975
-C001	Dimethomorph	13	0.21123947571230445
-C001	Fenpropimorph	3	0.1724402539509388
-C002	Fuberidazole	10	0.42228986210263
-C002	Triflumuron	6	0.18301808160264693
-C002	Metribuzin	34	0.15483736628225514
-C003	Dinotefuran	7	0.36371270405069533
-C003	Forchlorfenuron	6	0.2900844630219365
-C003	Fuberidazole	9	0.2402739206276594
-C004	Boscalid	14	0.21701029457716275
-C004	Chloroxuron	11	0.15146088555482382
-C004	Fenarimol	15	0.1512102787330488
-C005	Dinotefuran	4	0.48748010990419266
-C005	Forchlorfenuron	3	0.4718886768467089
-C005	Triadimefon	11	0.25350626006111326
-C006	Propamocarb_1	1	0.04514131624669475
-C006	Propamocarb_2	1	0.04513568618897746
-C006	Thidiazuron	2	0.04361907635713056
-C007	Thiamethoxam	3	0.10069871056874392
-C007	Carfentrazone ethyl	21	0.058073633733907754
-C007	Azoxystrobin	15	0.04162201690293011
-C008	Nuarimol	19	0.24001108056690446
-C008	Carfentrazone ethyl	16	0.20226312595456533
-C008	Mepanipyrim	24	0.14228820913983994
-C009	Prometon_1	6	0.12091917830942694
-C009	Terbumeton_1	6	0.12091917830942694
-C009	Secbumeton_1	6	0.12091917830942694
-C010	Mefenacet	4	0.43004982863660707
-C010	Formetanate_2	5	0.29457761231941254
-C010	Formetanate_1	5	0.2905090298183795
-C011	Rotenone	16	0.120259993042822
-C011	Fluoxastrobin	15	0.061285197294993043
-C011	Diniconazole	11	0.05699612472380787
-C012	Mandipropamid	1	0.13126222394516718
-C012	Rotenone	8	0.0903130722741197
-C012	Boscalid	2	0.0729005850693225
-C013	Nuarimol	7	0.3025283295712756
-C013	Mepanipyrim	15	0.15526164028147613
-C013	Spirodiclofen	1	0.106955576332115
-C014	Fenarimol	8	0.32179033663818823
-C014	Diniconazole	15	0.15092951638007948
-C014	Triticonazole	11	0.14093053319713594
-C015	Tebuthiuron	2	0.42543841896130863
-C015	Dimoxystrobin	4	0.42066129038267897
-C015	Fenoxycarb	1	0.39730936680367507
-C016	Metaflumizone	7	0.1623382878576429
-C016	Tebufenpyrad	5	0.11500039861447153
-C016	Oxadixyl	3	0.08380136073062606
-C017	Diuron	1	0.40599269142482014
-C017	Neburon	1	0.37730332574966885
-C017	Metalaxyl	2	0.35998019446636254
-C018	Imidacloprid	5	0.38696080636127844
-C018	Diethofencarb	1	0.23518926887912128
-C018	Cyprodinil	5	0.22889204773489977
-C019	Dimethomorph	2	0.1531086374240407
-C019	Methabenzthiazuron	2	0.12163052809382871
-C019	Difenoconazole	3	0.11921837741737686
-C020	Metaflumizone	1	0.23108904445185505
-C020	Pyraclostrobin	2	0.1156909160450248
-C020	Flufenacet	1	0.09961048597871851
-C021	Fluoxastrobin	14	0.19390172961614233
-C021	Fenarimol	11	0.10371603681379983
-C021	Diniconazole	6	0.08088792564439248
-C022	Tebuthiuron	5	0.5445755137228012
-C022	Spiroxamine_2	1	0.5411902751987046
-C022	Spiroxamine_1	1	0.5316646078580738
-C023	Imidacloprid	3	0.14836980800858451
-C023	Mandipropamid	1	0.11566173860759153
-C023	3-Hydroxycarbofuran	1	0.11552221933479846
-C024	Flonicamid	4	0.21759028714740403
-C024	Imidacloprid	5	0.17807908901049269
-C024	Thiabendazole	1	0.11784109029164849
-C025	Fuberidazole	6	0.52564792144262
-C025	Thiamethoxam	2	0.43521398714077664
-C025	Dinotefuran	5	0.2544714861099532
-C026	Acibenzolar-S-methyl	1	0.27294451049290036
-C026	Ethofumesate	2	0.243921969041657
-C026	Tricyclazole	1	0.21870788794062254
-C027	Aminocarb_2	1	0.14452637381616495
-C027	Aminocarb_1	1	0.14452459002891235
-C027	Pyriproxyfen	1	0.143443143210623
-C028	Nuarimol	7	0.09525157976370839
-C028	Hydramethylnon	7	0.07386760517124663
-C028	Mevinphos	2	0.05351024774800468
-C029	Tebuthiuron	4	0.7578160314442438
-C029	Dimoxystrobin	4	0.7523284529176055
-C029	Fenoxycarb	2	0.7362883237809213
-C030	Fluoxastrobin	5	0.024671788239558207
-C030	Azoxystrobin	3	0.00805772872563839
-C030	Imazalil	1	0.006118222556281094
-C031	Thiabendazole	3	0.32542772940407816
-C031	Indoxacarb	3	0.11181300878614284
-C031	Fenpyroximate	11	0.09496750784008315
-C032	Chloroxuron	3	0.23099832140782792
-C032	Metaflumizone	4	0.15811807538527828
-C032	Clothianidin	3	0.15597953103591186
-C033	Triflumizole	1	0.12293170145864117
-C033	Fenoxycarb	1	0.03427456690960066
-C033	Hydramethylnon	4	0.02714227769520051
-C034	Tebufenpyrad	6	0.49374627461317955
-C034	Fenuron	4	0.4133963957082293
-C034	Carbaryl	1	0.3632254452201241
-C035	Fenarimol	7	0.09384407157367812
-C035	Diniconazole	3	0.0769387737847929
-C035	Furalaxyl	1	0.06844880759579586
-C036	Temephos	1	0.18474730701395245
-C036	Boscalid	2	0.1555080166548933
-C036	Difenoconazole	1	0.12573965018277433
-C037	Spiroxamine_1	1	0.17748544814941167
-C037	Spiroxamine_2	1	0.17459305075844642
-C037	Prometon_2	2	0.13300447820659206
-C038	Temephos	3	0.4479813614745304
-C038	Cyprodinil	11	0.38945132482337325
-C038	Tebufenpyrad	1	0.3230268544205335
-C039	Chloroxuron	5	0.7904224091921885
-C039	Metaflumizone	4	0.20495514559344025
-C039	Indoxacarb	4	0.06499320980489846
-C040	Nuarimol	7	0.3282707805775684
-C040	Hydramethylnon	8	0.2348918036086256
-C040	Dimoxystrobin	3	0.16614009139106203
-C041	Tebuthiuron	3	0.8149016029858368
-C041	Dimoxystrobin	5	0.8072997046898676
-C041	Fenoxycarb	1	0.7659786346098226
-C042	Fuberidazole	2	0.5857766323253869
-C042	Tebuthiuron	2	0.21955707467985677
-C042	Fenoxycarb	1	0.20659543701873473
-C043	Boscalid	2	0.06825376275669572
-C043	Pyrimethanil	3	0.057216918628908514
-C043	Dicrotophos	1	0.03384456583647226
-C045	Boscalid	3	0.1957440269836893
-C045	Carfentrazone ethyl	12	0.18490605424898302
-C045	Fipronil	8	0.15156444609388484
-C046	Nuarimol	4	0.3305281148374125
-C046	Methiocarb	1	0.15050994460485362
-C046	Clothianidin	2	0.1485039064562506
-C047	Methamidophos	2	0.13774763771211443
-C047	Ethirimol	3	0.1034867151296582
-C047	Dicrotophos	1	0.09639598176270271
-C048	Methoprotryne	1	0.15549799127470398
-C048	Prometon_2	1	0.10192628653945639
-C048	Terbumeton_2	1	0.10192628653945639
-C050	Propamocarb_1	1	0.995253153453804
-C050	Propamocarb_2	1	0.9951290247583393
-C050	Thidiazuron	2	0.9615972463125247
-C069	Metalaxyl	10	0.35854283629234446
-C069	Diuron	1	0.29921097365528254
-C069	Neburon	2	0.2796612168022523
-C106	Ethiofencarb	1	0.09746429231898772
-C106	Chlortoluron	1	0.05338627217152306
-C106	Ethirimol	2	0.04411148813226952
-C120	Tebufenpyrad	4	0.40579598696856434
-C120	Fenamidone	2	0.206943065684131
-C120	Isoproturon	6	0.15000239728413484
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/formatter/test4_formatted.tsv	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,11916 @@
+query	reference	NeutralLossesCosine_score	NeutralLossesCosine_matches
+Perylene	Perylene	1.0	16
+Phenanthrene	Perylene	0.7594055481290253	6
+Anthracene	Perylene	0.7816811045895042	6
+Acenaphthene	Perylene	0.5690164471890379	5
+Fluoranthene	Perylene	0.8546237198996057	7
+Pyrene	Perylene	0.8185192159559384	5
+para-Terphenyl	Perylene	0.7343454316376467	7
+Benzo[b]naphtho[2,1-d]thiophene	Perylene	0.6425661177089488	2
+2,3-Benzofluorene	Perylene	0.2525670085697937	6
+Benzofluoranthene	Perylene	0.8938819006775962	10
+Benzo(k)fluoranthene	Perylene	0.985274599682159	13
+Indeno[1,2,3-cd]pyrene	Perylene	0.7922540002305708	7
+Dibenzanthracene	Perylene	0.8172966984973474	9
+Benzophenone	Perylene	0.08849313203633093	3
+4-Methylbenzophenone	Perylene	0.0040900408841154	2
+2,6-Dichloro-4-nitroaniline	Perylene	0.06076643210788908	4
+1-Methylphenanthrene	Perylene	0.42348807105444636	7
+Triclosan	Perylene	0.029360869411532375	4
+Drometrizole	Perylene	0.0587027706971795	2
+Enzacamene	Perylene	0.11863743194394825	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Perylene	0.001966468710916666	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Perylene	0.000764358229746351	1
+beta-Hexachlorocyclohexane	Perylene	0.008413733301153947	2
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Perylene	0.0005491770202375849	1
+Lindane	Perylene	0.0008209590469777335	1
+delta-Hexachlorocyclohexane	Perylene	0.0005388743414914208	1
+epsilon-Hexachlorocyclohexane	Perylene	0.0006026403861762904	1
+Pentachlorobenzene	Perylene	0.019757127107049986	2
+Hexachlorobenzene	Perylene	0.0022473490727107207	1
+2,4'-Dichlorodiphenyldichloroethane	Perylene	0.013157945063149563	2
+2,4'-Dichlorodiphenyltrichloroethane	Perylene	0.013347565755229026	3
+2,2',4,5,5'-Pentachlorobiphenyl	Perylene	0.0003958854222256223	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Perylene	0.0005077696302166955	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Perylene	0.07521910915424485	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Perylene	0.0014636617538366383	2
+2,2',5,5'-Tetrachlorobiphenyl	Perylene	0.00042116604751712907	1
+2,2',3,4',5-Pentachlorobiphenyl	Perylene	0.00072829765065908	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Perylene	0.0005346121023576851	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Perylene	0.0005961644717473801	1
+trans-Prallethrin	Perylene	0.0013033208643460548	1
+Fenpropathrin	Perylene	0.022271646454031933	2
+Chlorpyrifos oxon	Perylene	0.036296460167888005	9
+Transfluthrin	Perylene	0.018431113763733808	3
+cis-Cyfluthrin_isomer2	Perylene	0.015875450516702534	2
+trans-Cyfluthrin_Isomer2	Perylene	0.0057284317883735565	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Perylene	0.35713628898895355	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Perylene	0.6004738760543434	4
+Estragole	Perylene	0.1274354945159494	3
+Benzyl salicylate	Perylene	0.0025487592367612172	1
+Eucalyptol	Perylene	0.0014044497521836833	1
+Coumarin	Perylene	0.06516422811768255	1
+Limonene	Perylene	0.00249747607765285	2
+Isomethyl-alpha-ionone	Perylene	0.029962167865351642	2
+delta-Iraldeine	Perylene	0.010722361197213872	4
+Safrole	Perylene	0.0653442903989148	4
+Cashmeran	Perylene	0.029760402289703447	5
+Celestolide	Perylene	0.00632853603000457	3
+Phantolide	Perylene	0.005171685189631448	3
+Thiobencarb	Perylene	0.005102702742696307	1
+Isoprocarb	Perylene	0.012488960236250022	1
+Linuron	Perylene	0.010317618084000975	1
+Metobromuron	Perylene	0.007456310296289823	2
+Monolinuron	Perylene	0.015775168176517546	3
+Pirimicarb	Perylene	0.005765295246724256	1
+Boscalid	Perylene	0.00321731217654157	2
+Butafenacil	Perylene	0.002533257463670457	1
+Myclobutanil	Perylene	0.0015717545649436182	1
+Terbumeton	Perylene	0.012379273705355584	5
+Rotenone	Perylene	0.0044024783401794935	2
+Enilconazole	Perylene	0.002087916382540429	1
+Acibenzolar-S-methyl	Perylene	0.003087426600635205	1
+Buprofezin	Perylene	0.0016122911027146008	1
+Ethofumesate	Perylene	0.002652615111824328	1
+Fenamidone	Perylene	0.003528882271834487	1
+Perylene	Phenanthrene	0.7594055481290253	6
+Phenanthrene	Phenanthrene	1.0	16
+Anthracene	Phenanthrene	0.9897142505908239	15
+Acenaphthene	Phenanthrene	0.6571229969939844	6
+Fluoranthene	Phenanthrene	0.842765111352694	8
+Pyrene	Phenanthrene	0.8105658028437482	7
+para-Terphenyl	Phenanthrene	0.705729359839171	7
+Benzo[b]naphtho[2,1-d]thiophene	Phenanthrene	0.597358886712667	2
+2,3-Benzofluorene	Phenanthrene	0.4289963469600869	7
+Benzofluoranthene	Phenanthrene	0.7379328461377302	5
+Benzo(k)fluoranthene	Phenanthrene	0.7696885070245307	7
+Indeno[1,2,3-cd]pyrene	Phenanthrene	0.6580996660569725	6
+Dibenzanthracene	Phenanthrene	0.675673376446657	6
+Benzophenone	Phenanthrene	0.1720257687022884	3
+4-Methylbenzophenone	Phenanthrene	0.017013255636244982	4
+2,4,6-Tribromophenol	Phenanthrene	0.005434303132218305	2
+2,6-Dichloro-4-nitroaniline	Phenanthrene	0.09388409497296325	4
+1-Methylphenanthrene	Phenanthrene	0.5603780388487376	7
+Triclosan	Phenanthrene	0.007388780812428837	2
+Drometrizole	Phenanthrene	0.11831191754167883	2
+Enzacamene	Phenanthrene	0.039529811766389394	8
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Phenanthrene	0.0049267974326273915	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Phenanthrene	0.0016375028841747708	1
+beta-Hexachlorocyclohexane	Phenanthrene	0.06895826640552262	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Phenanthrene	0.00019500908263493053	1
+epsilon-Hexachlorocyclohexane	Phenanthrene	0.00020276587932742637	1
+Pentachlorobenzene	Phenanthrene	0.02157551324501777	2
+Hexachlorobenzene	Phenanthrene	0.0015291935133674253	1
+2,4'-Dichlorodiphenyldichloroethane	Phenanthrene	0.042599118853282325	3
+2,4'-Dichlorodiphenyltrichloroethane	Phenanthrene	0.008773776036596565	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Phenanthrene	0.013190131406209626	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Phenanthrene	0.041420121381009554	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Phenanthrene	0.0024710004403069264	2
+trans-Prallethrin	Phenanthrene	0.0007854377313467713	2
+cis-Tetramethrin	Phenanthrene	0.006232702850984442	1
+Fenpropathrin	Phenanthrene	0.001293556027963115	1
+Deltamethrin	Phenanthrene	0.003951730965826062	2
+Chlorpyrifos oxon	Phenanthrene	0.025018614032055155	4
+Transfluthrin	Phenanthrene	0.018837077981215172	3
+trans-Allethrin	Phenanthrene	0.00022699883064574756	1
+trans-Cypermethrin_isomer1	Phenanthrene	0.0008681319473641794	1
+trans-Cypermethrin_isomer2	Phenanthrene	0.0026133208327934793	1
+cis-Cyfluthrin_isomer2	Phenanthrene	0.015656157447186656	3
+trans-Cyfluthrin_Isomer2	Phenanthrene	0.0009152135399725158	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Phenanthrene	0.3078456928786904	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Phenanthrene	0.4893991318739243	6
+Estragole	Phenanthrene	0.28560499224390545	3
+Benzyl cinnamate	Phenanthrene	0.0022384718688130416	1
+Eucalyptol	Phenanthrene	0.0034148154612311833	1
+Coumarin	Phenanthrene	0.16687800337764866	2
+Limonene	Phenanthrene	0.005787114626351641	2
+Isomethyl-alpha-ionone	Phenanthrene	0.00453135373056752	3
+delta-Iraldeine	Phenanthrene	0.005219350726824032	2
+Safrole	Phenanthrene	0.14311155415314497	4
+Cashmeran	Phenanthrene	0.012978254866646147	6
+Celestolide	Phenanthrene	0.015617832218151328	5
+Phantolide	Phenanthrene	0.0209203473911097	5
+Propham	Phenanthrene	0.004599279556903754	1
+Thiobencarb	Phenanthrene	0.002339509465907968	1
+Isoprocarb	Phenanthrene	0.11963245191431938	2
+Linuron	Phenanthrene	0.01008669582871677	5
+Metobromuron	Phenanthrene	0.012059246124089654	2
+Monolinuron	Phenanthrene	0.018633702411655677	3
+Benalaxyl	Phenanthrene	0.007115971263981665	2
+Myclobutanil	Phenanthrene	0.0016022159986141514	2
+Picoxystrobin	Phenanthrene	0.001676851078442368	1
+Terbumeton	Phenanthrene	0.0024903390286440696	1
+Enilconazole	Phenanthrene	0.004982128723689303	3
+Acibenzolar-S-methyl	Phenanthrene	0.0005761849276703691	1
+Bupirimate	Phenanthrene	0.0011408022608690373	2
+Buprofezin	Phenanthrene	0.005482078217434605	2
+Carboxin	Phenanthrene	0.011701311096170848	3
+Fenamidone	Phenanthrene	0.015071423169004209	4
+Perylene	Anthracene	0.7816811045895042	6
+Phenanthrene	Anthracene	0.9897142505908239	15
+Anthracene	Anthracene	1.0	18
+Acenaphthene	Anthracene	0.6492561218627029	5
+Fluoranthene	Anthracene	0.8664569950584047	9
+Pyrene	Anthracene	0.8391141790535431	8
+para-Terphenyl	Anthracene	0.7242468553000337	8
+Benzo[b]naphtho[2,1-d]thiophene	Anthracene	0.6126696636458994	2
+2,3-Benzofluorene	Anthracene	0.40740132853847894	8
+Benzofluoranthene	Anthracene	0.7596276160758271	6
+Benzo(k)fluoranthene	Anthracene	0.7907205937184091	7
+Indeno[1,2,3-cd]pyrene	Anthracene	0.6781352031687041	6
+Dibenzanthracene	Anthracene	0.6919973774075341	6
+Benzophenone	Anthracene	0.16704372909180293	5
+4-Methylbenzophenone	Anthracene	0.02017915603596343	6
+2,4,6-Tribromophenol	Anthracene	0.005267937592972814	2
+2,6-Dichloro-4-nitroaniline	Anthracene	0.08760997033708308	4
+1-Methylphenanthrene	Anthracene	0.5484140145428711	8
+Triclosan	Anthracene	0.007482229431345021	3
+Drometrizole	Anthracene	0.12415454330411622	3
+Enzacamene	Anthracene	0.05166737998125577	10
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Anthracene	0.007368791585332407	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Anthracene	0.0031568906905926515	2
+beta-Hexachlorocyclohexane	Anthracene	0.08229250437871387	6
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Anthracene	0.0002293168248786326	1
+epsilon-Hexachlorocyclohexane	Anthracene	0.00023843826663261583	1
+Pentachlorobenzene	Anthracene	0.022284451410117118	3
+Hexachlorobenzene	Anthracene	0.0052347864331388945	2
+2,4'-Dichlorodiphenyldichloroethane	Anthracene	0.06033636526714329	4
+2,4'-Dichlorodiphenyltrichloroethane	Anthracene	0.00907128708066628	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Anthracene	0.019459932116184065	2
+2,2',4,5,5'-Pentachlorobiphenyl	Anthracene	0.0009835337214635588	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Anthracene	0.0012510874458096905	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Anthracene	0.042613612317231646	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Anthracene	0.004717500425204223	3
+2,2',5,5'-Tetrachlorobiphenyl	Anthracene	0.00037127522110353355	1
+2,2',3,4',5-Pentachlorobiphenyl	Anthracene	0.001150149905347515	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Anthracene	0.0005523721714964452	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Anthracene	0.00037744514143705924	1
+2,3,3',4',5',6-Hexachlorobiphenyl	Anthracene	0.00042561943453368406	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Anthracene	0.0007875245702194445	1
+trans-Prallethrin	Anthracene	0.0008118258545226243	2
+cis-Tetramethrin	Anthracene	0.008948660090325545	1
+Fenpropathrin	Anthracene	0.0018572348913128793	1
+Deltamethrin	Anthracene	0.005132154526002422	2
+Chlorpyrifos oxon	Anthracene	0.024398037526565143	4
+Transfluthrin	Anthracene	0.01871176031725236	3
+trans-Cypermethrin_isomer1	Anthracene	0.0010549407307567284	1
+trans-Cypermethrin_isomer2	Anthracene	0.002524973892800016	1
+cis-Cyfluthrin_isomer2	Anthracene	0.01627220118565047	3
+trans-Cyfluthrin_Isomer2	Anthracene	0.0011121535655823926	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Anthracene	0.32217778463769564	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Anthracene	0.5090290644035408	6
+Estragole	Anthracene	0.2692668195491772	4
+Benzyl cinnamate	Anthracene	0.0023993773533203004	1
+Eucalyptol	Anthracene	0.010793886712320786	2
+Coumarin	Anthracene	0.17018058175558717	2
+Limonene	Anthracene	0.01093670096409236	3
+Isomethyl-alpha-ionone	Anthracene	0.0071759990369378475	4
+delta-Iraldeine	Anthracene	0.00929187418841471	3
+Safrole	Anthracene	0.1374943546662394	6
+Cashmeran	Anthracene	0.02351750667529902	8
+Celestolide	Anthracene	0.02149724179520257	6
+Phantolide	Anthracene	0.029224094052561725	6
+Propham	Anthracene	0.009725603617193735	2
+Propoxur	Anthracene	0.00047608128260374807	1
+Thiobencarb	Anthracene	0.003358972100715945	1
+Isoprocarb	Anthracene	0.09949584135612875	2
+Linuron	Anthracene	0.02070053140643627	6
+Metobromuron	Anthracene	0.025629565676368357	3
+Monolinuron	Anthracene	0.03420478498976025	4
+Benalaxyl	Anthracene	0.0074967938234605045	2
+Myclobutanil	Anthracene	0.001050009674826782	1
+Picoxystrobin	Anthracene	0.0017973862252013747	1
+Terbumeton	Anthracene	0.004246569245783989	2
+Enilconazole	Anthracene	0.004797896560907601	2
+Acibenzolar-S-methyl	Anthracene	0.0009425507741683684	1
+Bupirimate	Anthracene	0.0013675869390337787	2
+Buprofezin	Anthracene	0.00680636360303587	3
+Carboxin	Anthracene	0.01239267758228088	3
+Fenamidone	Anthracene	0.01752672237557547	4
+Perylene	Acenaphthene	0.5690164471890379	5
+Phenanthrene	Acenaphthene	0.6571229969939844	6
+Anthracene	Acenaphthene	0.6492561218627029	5
+Acenaphthene	Acenaphthene	1.0	12
+Fluoranthene	Acenaphthene	0.7807637326542152	5
+Pyrene	Acenaphthene	0.8079116941248338	5
+para-Terphenyl	Acenaphthene	0.6896023066367885	7
+Benzo[b]naphtho[2,1-d]thiophene	Acenaphthene	0.5765979751913203	2
+2,3-Benzofluorene	Acenaphthene	0.9045858253010164	5
+Benzofluoranthene	Acenaphthene	0.37989109052977155	3
+Benzo(k)fluoranthene	Acenaphthene	0.5495293435580314	5
+Indeno[1,2,3-cd]pyrene	Acenaphthene	0.5622301082803729	5
+Dibenzanthracene	Acenaphthene	0.47005731098834536	5
+Benzophenone	Acenaphthene	0.39796045561021	3
+4-Methylbenzophenone	Acenaphthene	0.017018356257655326	1
+2,6-Dichloro-4-nitroaniline	Acenaphthene	0.013014740414810546	3
+1-Methylphenanthrene	Acenaphthene	0.889098370995103	5
+Triclosan	Acenaphthene	0.015936543674940733	1
+Drometrizole	Acenaphthene	0.2597995825237494	3
+Enzacamene	Acenaphthene	0.012926415884834709	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Acenaphthene	0.0003151489536522779	1
+Pentachlorobenzene	Acenaphthene	0.04403807117690641	2
+Hexachlorobenzene	Acenaphthene	0.0024073098923437994	1
+2,4'-Dichlorodiphenyldichloroethane	Acenaphthene	0.0048968846247332215	1
+2,4'-Dichlorodiphenyltrichloroethane	Acenaphthene	0.005876213432450797	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Acenaphthene	0.029393679758551946	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Acenaphthene	0.0001960607138910452	1
+cis-Prallethrin	Acenaphthene	0.0006330503946860176	1
+trans-Prallethrin	Acenaphthene	0.0016266957308763057	2
+cis-Phenothrin	Acenaphthene	0.0005246235694997654	1
+trans-Fenvalerate	Acenaphthene	0.000732066537521828	1
+Chlorpyrifos oxon	Acenaphthene	0.0021352510277672064	3
+Transfluthrin	Acenaphthene	0.028718425079773246	3
+trans-Allethrin	Acenaphthene	9.864116951525121e-05	1
+trans-Cypermethrin_isomer2	Acenaphthene	0.0004933384100329666	1
+cis-Cyfluthrin_isomer1	Acenaphthene	8.804981842426569e-05	1
+cis-Cyfluthrin_isomer2	Acenaphthene	0.007498355082473736	1
+trans-Cyfluthrin_Isomer2	Acenaphthene	0.00019766235664414814	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Acenaphthene	0.21540071873115538	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Acenaphthene	0.3561244857685353	5
+Estragole	Acenaphthene	0.5902898198291777	2
+Benzyl cinnamate	Acenaphthene	0.0006066495794362398	1
+Camphor	Acenaphthene	0.0006362453622643581	1
+Eucalyptol	Acenaphthene	0.0004886753565018645	1
+Coumarin	Acenaphthene	0.02584283794587948	2
+Limonene	Acenaphthene	0.0016202242666612187	2
+Isomethyl-alpha-ionone	Acenaphthene	0.0016271118359050807	1
+delta-Iraldeine	Acenaphthene	0.0011973816223036873	3
+Safrole	Acenaphthene	0.2434476039636459	4
+Cashmeran	Acenaphthene	0.0018124121453615989	3
+Celestolide	Acenaphthene	0.000572989047214884	2
+Phantolide	Acenaphthene	0.0005388916785523289	2
+Propoxur	Acenaphthene	0.010613583482369493	1
+Isoprocarb	Acenaphthene	8.609325148524863e-05	1
+Linuron	Acenaphthene	8.369136893103023e-05	1
+Monolinuron	Acenaphthene	0.0002048239156450122	1
+Myclobutanil	Acenaphthene	0.00037335851785033457	2
+Oxadixyl	Acenaphthene	0.0009987059590504147	2
+Terbumeton	Acenaphthene	0.006697651227826404	1
+Enilconazole	Acenaphthene	0.00759634368043441	4
+Acibenzolar-S-methyl	Acenaphthene	0.0008149041511684863	3
+Buprofezin	Acenaphthene	0.001958578817948621	2
+Ethofumesate	Acenaphthene	0.019061064319223945	2
+Fenamidone	Acenaphthene	0.0012278672124513919	1
+Perylene	Fluoranthene	0.8546237198996057	7
+Phenanthrene	Fluoranthene	0.842765111352694	8
+Anthracene	Fluoranthene	0.8664569950584047	9
+Acenaphthene	Fluoranthene	0.7807637326542152	5
+Fluoranthene	Fluoranthene	1.0	13
+Pyrene	Fluoranthene	0.9926113134671521	11
+para-Terphenyl	Fluoranthene	0.8049053696378371	7
+Benzo[b]naphtho[2,1-d]thiophene	Fluoranthene	0.6903335895977726	2
+2,3-Benzofluorene	Fluoranthene	0.5175780800451981	6
+Benzofluoranthene	Fluoranthene	0.7366184709985973	4
+Benzo(k)fluoranthene	Fluoranthene	0.8400380316262422	7
+Indeno[1,2,3-cd]pyrene	Fluoranthene	0.750619034229082	5
+Dibenzanthracene	Fluoranthene	0.7259756763970292	6
+Benzophenone	Fluoranthene	0.2075323052501141	2
+4-Methylbenzophenone	Fluoranthene	0.014972578114224299	2
+2,6-Dichloro-4-nitroaniline	Fluoranthene	0.0410821589832268	3
+1-Methylphenanthrene	Fluoranthene	0.6446462926865443	6
+Triclosan	Fluoranthene	0.012831684434256647	3
+Drometrizole	Fluoranthene	0.13850331271913843	2
+Enzacamene	Fluoranthene	0.041892793280947555	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Fluoranthene	0.0012234720350152808	1
+beta-Hexachlorocyclohexane	Fluoranthene	0.014610568633953097	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Fluoranthene	0.0011075493459634764	1
+Lindane	Fluoranthene	0.0010534614204288108	1
+delta-Hexachlorocyclohexane	Fluoranthene	0.0011595125569913644	1
+epsilon-Hexachlorocyclohexane	Fluoranthene	0.0016823921490138401	1
+Pentachlorobenzene	Fluoranthene	0.03412494264501908	2
+Hexachlorobenzene	Fluoranthene	0.0031399745638010556	1
+2,4'-Dichlorodiphenyldichloroethane	Fluoranthene	0.06405821191514825	4
+2,4'-Dichlorodiphenyltrichloroethane	Fluoranthene	0.010248151654690047	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Fluoranthene	0.04811246504064735	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Fluoranthene	0.0007611473807255395	1
+trans-Prallethrin	Fluoranthene	0.0006922049141886986	1
+cis-Resmethrin	Fluoranthene	0.0010458740776453567	1
+cis-Tetramethrin	Fluoranthene	0.009988254344532654	2
+Fenpropathrin	Fluoranthene	0.0015629524447998528	1
+Deltamethrin	Fluoranthene	0.0033811574839674864	1
+Chlorpyrifos oxon	Fluoranthene	0.015535205818015926	5
+Transfluthrin	Fluoranthene	0.025581676719200613	3
+cis-Cypermethrin_isomer1	Fluoranthene	0.001545091582173716	1
+trans-Cypermethrin_isomer1	Fluoranthene	0.0007607692378087123	1
+cis-Cypermethrin_isomer2	Fluoranthene	0.0010905448159261714	1
+cis-Cyfluthrin_isomer1	Fluoranthene	0.001347873125947508	1
+cis-Cyfluthrin_isomer2	Fluoranthene	0.014248267892251537	1
+trans-Cyfluthrin_Isomer2	Fluoranthene	0.0008020282047574759	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Fluoranthene	0.3462464409839881	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Fluoranthene	0.5610970984892656	4
+Estragole	Fluoranthene	0.30542884395682834	2
+Eucalyptol	Fluoranthene	0.0018971366585618756	1
+Coumarin	Fluoranthene	0.08802411463758482	1
+Limonene	Fluoranthene	0.002693676833616449	1
+Isomethyl-alpha-ionone	Fluoranthene	0.047746989325868454	5
+delta-Iraldeine	Fluoranthene	0.01462107707357017	2
+Safrole	Fluoranthene	0.12743652827447005	3
+Cashmeran	Fluoranthene	0.06624636048404206	7
+Celestolide	Fluoranthene	0.02398860290462488	6
+Phantolide	Fluoranthene	0.024521233062896247	6
+Propham	Fluoranthene	0.0055571270763585985	1
+Thiobencarb	Fluoranthene	0.002826736500258898	1
+Isoprocarb	Fluoranthene	0.01439080959524547	1
+Linuron	Fluoranthene	0.025743491171773363	4
+Metobromuron	Fluoranthene	0.019749188040993945	4
+Monolinuron	Fluoranthene	0.04384691351695491	4
+Pirimicarb	Fluoranthene	0.013861316399325375	3
+Oxadixyl	Fluoranthene	0.025791628242785018	2
+Picoxystrobin	Fluoranthene	0.001955803504610645	1
+Terbumeton	Fluoranthene	0.013883082769055373	2
+Rotenone	Fluoranthene	0.0005140285550301043	1
+Acibenzolar-S-methyl	Fluoranthene	0.002962474334234431	2
+Bupirimate	Fluoranthene	0.0005822991384068592	1
+Buprofezin	Fluoranthene	0.009432792832204157	3
+Carboxin	Fluoranthene	0.0022619165313401746	1
+Fenamidone	Fluoranthene	0.02457732872594147	3
+Perylene	Pyrene	0.8185192159559384	5
+Phenanthrene	Pyrene	0.8105658028437482	7
+Anthracene	Pyrene	0.8391141790535431	8
+Acenaphthene	Pyrene	0.8079116941248338	5
+Fluoranthene	Pyrene	0.9926113134671521	11
+Pyrene	Pyrene	1.0	12
+para-Terphenyl	Pyrene	0.7980236804645937	7
+Benzo[b]naphtho[2,1-d]thiophene	Pyrene	0.6835323266122775	2
+2,3-Benzofluorene	Pyrene	0.5600142987088274	5
+Benzofluoranthene	Pyrene	0.695313868483493	3
+Benzo(k)fluoranthene	Pyrene	0.8041244161696586	5
+Indeno[1,2,3-cd]pyrene	Pyrene	0.7367851000088981	5
+Dibenzanthracene	Pyrene	0.700521353176283	5
+Benzophenone	Pyrene	0.22806254596611783	2
+4-Methylbenzophenone	Pyrene	0.017023996291503182	2
+2,6-Dichloro-4-nitroaniline	Pyrene	0.03115003702575934	1
+1-Methylphenanthrene	Pyrene	0.6724992141189909	5
+Triclosan	Pyrene	0.012686953859102023	3
+Drometrizole	Pyrene	0.15105839906914667	2
+Enzacamene	Pyrene	0.04499275824755882	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Pyrene	0.0010092890260976276	1
+beta-Hexachlorocyclohexane	Pyrene	0.013381049447278056	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Pyrene	0.0013134455825572747	1
+Lindane	Pyrene	0.001249302574282196	1
+delta-Hexachlorocyclohexane	Pyrene	0.0013750688865019837	1
+epsilon-Hexachlorocyclohexane	Pyrene	0.001995153122797419	1
+Pentachlorobenzene	Pyrene	0.03548490028419529	2
+Hexachlorobenzene	Pyrene	0.0031061445952257024	1
+2,4'-Dichlorodiphenyldichloroethane	Pyrene	0.07662634472754237	3
+2,4'-Dichlorodiphenyltrichloroethane	Pyrene	0.009980021565375377	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Pyrene	0.04732570620201412	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Pyrene	0.000627899679455808	1
+trans-Prallethrin	Pyrene	0.0007133330195006885	1
+cis-Resmethrin	Pyrene	0.0008024848135523566	1
+cis-Tetramethrin	Pyrene	0.012674973593727483	2
+Fenpropathrin	Pyrene	0.002025744808948539	1
+Deltamethrin	Pyrene	0.004382322855806243	1
+Chlorpyrifos oxon	Pyrene	0.01375303599433952	3
+Transfluthrin	Pyrene	0.02612490271387808	3
+cis-Cypermethrin_isomer1	Pyrene	0.001229024364338331	1
+trans-Cypermethrin_isomer1	Pyrene	0.0007991661404638861	1
+cis-Cypermethrin_isomer2	Pyrene	0.0008674606506434471	1
+cis-Cyfluthrin_isomer1	Pyrene	0.0015984461636635743	1
+cis-Cyfluthrin_isomer2	Pyrene	0.01365964728514505	1
+trans-Cyfluthrin_Isomer2	Pyrene	0.0008425074951576481	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Pyrene	0.33532105935713186	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Pyrene	0.5452884458309974	4
+Estragole	Pyrene	0.3354831298071579	1
+Eucalyptol	Pyrene	0.001565020822458037	1
+Coumarin	Pyrene	0.07261446963482437	1
+Limonene	Pyrene	0.002222117375971353	1
+Isomethyl-alpha-ionone	Pyrene	0.04042396138879106	4
+delta-Iraldeine	Pyrene	0.01167786214890189	2
+Safrole	Pyrene	0.13898151187108904	2
+Cashmeran	Pyrene	0.058230686811971966	6
+Celestolide	Pyrene	0.024098777092301165	5
+Phantolide	Pyrene	0.026674032513100604	5
+Propham	Pyrene	0.007202600031149625	1
+Thiobencarb	Pyrene	0.0036637370578463824	1
+Linuron	Pyrene	0.020506544251923407	4
+Metobromuron	Pyrene	0.018410088962934577	4
+Monolinuron	Pyrene	0.035862541325707306	4
+Pirimicarb	Pyrene	0.014483289299887037	3
+Oxadixyl	Pyrene	0.020042771621261418	2
+Picoxystrobin	Pyrene	0.002319392343865463	1
+Terbumeton	Pyrene	0.010330797656572563	1
+Acibenzolar-S-methyl	Pyrene	0.00244877187310337	2
+Bupirimate	Pyrene	0.0006116884488868677	1
+Buprofezin	Pyrene	0.007400285815343239	3
+Carboxin	Pyrene	0.0023760780727796753	1
+Fenamidone	Pyrene	0.028089820111006143	3
+Perylene	para-Terphenyl	0.7343454316376467	7
+Phenanthrene	para-Terphenyl	0.705729359839171	7
+Anthracene	para-Terphenyl	0.7242468553000337	8
+Acenaphthene	para-Terphenyl	0.6896023066367885	7
+Fluoranthene	para-Terphenyl	0.8049053696378371	7
+Pyrene	para-Terphenyl	0.7980236804645937	7
+para-Terphenyl	para-Terphenyl	1.0	22
+Benzo[b]naphtho[2,1-d]thiophene	para-Terphenyl	0.5507485131066604	3
+2,3-Benzofluorene	para-Terphenyl	0.4846637694578965	7
+Benzofluoranthene	para-Terphenyl	0.6324029936227898	6
+Benzo(k)fluoranthene	para-Terphenyl	0.7449891536342831	7
+Indeno[1,2,3-cd]pyrene	para-Terphenyl	0.6694225704655018	5
+Dibenzanthracene	para-Terphenyl	0.6803830915129208	6
+Benzophenone	para-Terphenyl	0.255910857330552	6
+4-Methylbenzophenone	para-Terphenyl	0.21186687320388356	6
+2,4,6-Tribromophenol	para-Terphenyl	0.0024844343236960415	1
+2,6-Dichloro-4-nitroaniline	para-Terphenyl	0.15446725244990617	5
+1-Methylphenanthrene	para-Terphenyl	0.6392666470634912	10
+Triclosan	para-Terphenyl	0.028873608412649115	3
+Drometrizole	para-Terphenyl	0.1466619731487142	3
+Enzacamene	para-Terphenyl	0.09583339210772554	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	para-Terphenyl	0.25283539049035714	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	para-Terphenyl	0.010527445796537466	4
+2,4,6-Trichlorobiphenyl	para-Terphenyl	0.0019718128792978896	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	para-Terphenyl	0.004666590441566961	3
+beta-Hexachlorocyclohexane	para-Terphenyl	0.015219351164585207	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	para-Terphenyl	0.0013019841391899952	1
+Lindane	para-Terphenyl	0.0018593812994985002	1
+delta-Hexachlorocyclohexane	para-Terphenyl	0.001172380149376556	1
+epsilon-Hexachlorocyclohexane	para-Terphenyl	0.0013656762406593977	1
+Pentachlorobenzene	para-Terphenyl	0.056297047061147326	3
+Hexachlorobenzene	para-Terphenyl	0.012034734725633477	2
+2,4'-Dichlorodiphenyldichloroethane	para-Terphenyl	0.020016475451650268	2
+2,4'-Dichlorodiphenyltrichloroethane	para-Terphenyl	0.015274722110861413	4
+2,2',4,5,5'-Pentachlorobiphenyl	para-Terphenyl	0.002121145413225075	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	para-Terphenyl	0.002706064983189455	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	para-Terphenyl	0.10274687242799874	5
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	para-Terphenyl	0.007619242445467781	4
+2,2',5,5'-Tetrachlorobiphenyl	para-Terphenyl	0.0013128561678728988	2
+2,2',3,4',5-Pentachlorobiphenyl	para-Terphenyl	0.0029806049722147085	2
+2,3',4,4',5',6-Hexachlorobiphenyl	para-Terphenyl	0.000772216959887446	1
+2,3,3',4,5,6-Hexachlorobiphenyl	para-Terphenyl	0.0015353046315176345	2
+2,3,3',4',5',6-Hexachlorobiphenyl	para-Terphenyl	0.0005950164812144785	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	para-Terphenyl	0.0022246099543325806	2
+cis-Prallethrin	para-Terphenyl	0.003550429251705079	2
+trans-Prallethrin	para-Terphenyl	0.005228326664095495	2
+cis-Resmethrin	para-Terphenyl	0.002052216053596892	1
+cis-Tetramethrin	para-Terphenyl	0.003063179247248714	1
+Fenpropathrin	para-Terphenyl	0.01164444465293904	3
+cis-Phenothrin	para-Terphenyl	0.0014230902769402818	1
+trans-Fenvalerate	para-Terphenyl	0.0019857986415174156	1
+Deltamethrin	para-Terphenyl	0.0027485442295685078	2
+Chlorpyrifos oxon	para-Terphenyl	0.027410947758811054	4
+Transfluthrin	para-Terphenyl	0.031368416094261026	3
+cis-Cypermethrin_isomer2	para-Terphenyl	0.00040428373357894766	1
+trans-Cypermethrin_isomer2	para-Terphenyl	0.002010021145427756	3
+cis-Cyfluthrin_isomer2	para-Terphenyl	0.011963003489671777	2
+trans-Cyfluthrin_Isomer2	para-Terphenyl	0.0022153615967675884	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	para-Terphenyl	0.26808111989800976	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	para-Terphenyl	0.5077238491861176	4
+Estragole	para-Terphenyl	0.31514837168960846	8
+Benzyl benzoate	para-Terphenyl	0.003579270757676578	2
+Benzyl cinnamate	para-Terphenyl	0.0020066180679928817	2
+Camphor	para-Terphenyl	0.009103621415793496	1
+Eucalyptol	para-Terphenyl	0.15572437045159315	6
+Coumarin	para-Terphenyl	0.24695402941626252	3
+Limonene	para-Terphenyl	0.06356370043482942	7
+Isomethyl-alpha-ionone	para-Terphenyl	0.06363618342931258	3
+delta-Iraldeine	para-Terphenyl	0.05880028187876725	5
+Safrole	para-Terphenyl	0.15637487877344586	5
+Cashmeran	para-Terphenyl	0.23715794736745072	11
+Celestolide	para-Terphenyl	0.2582302120906676	7
+Phantolide	para-Terphenyl	0.2719478029234525	6
+Propham	para-Terphenyl	0.006003862804976353	2
+Propoxur	para-Terphenyl	0.006097473635023685	2
+Thiobencarb	para-Terphenyl	0.0017948446936762912	2
+Isoprocarb	para-Terphenyl	0.08375937637965038	1
+Linuron	para-Terphenyl	0.042371331866731754	1
+Metobromuron	para-Terphenyl	0.020984181305198225	3
+Monolinuron	para-Terphenyl	0.06633514556784773	2
+Pirimicarb	para-Terphenyl	0.010210863787264246	3
+Benalaxyl	para-Terphenyl	0.001400184285482171	1
+Boscalid	para-Terphenyl	0.006479345910657672	2
+Butafenacil	para-Terphenyl	0.006247740616908604	1
+Myclobutanil	para-Terphenyl	0.007386151805771959	2
+Oxadixyl	para-Terphenyl	0.03407338442294108	2
+Terbumeton	para-Terphenyl	0.17944935510122464	5
+Enilconazole	para-Terphenyl	0.021607267552859733	4
+Acibenzolar-S-methyl	para-Terphenyl	0.01831928693478192	3
+Bupirimate	para-Terphenyl	0.00820426876559726	2
+Buprofezin	para-Terphenyl	0.023644008937163653	5
+Carboxin	para-Terphenyl	0.009160998651685487	2
+Ethofumesate	para-Terphenyl	0.047702185996013995	2
+Fenamidone	para-Terphenyl	0.020559718677529624	5
+Perylene	Benzo[b]naphtho[2,1-d]thiophene	0.6425661177089488	2
+Phenanthrene	Benzo[b]naphtho[2,1-d]thiophene	0.597358886712667	2
+Anthracene	Benzo[b]naphtho[2,1-d]thiophene	0.6126696636458994	2
+Acenaphthene	Benzo[b]naphtho[2,1-d]thiophene	0.5765979751913203	2
+Fluoranthene	Benzo[b]naphtho[2,1-d]thiophene	0.6903335895977726	2
+Pyrene	Benzo[b]naphtho[2,1-d]thiophene	0.6835323266122775	2
+para-Terphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.5507485131066604	3
+Benzo[b]naphtho[2,1-d]thiophene	Benzo[b]naphtho[2,1-d]thiophene	1.0	20
+2,3-Benzofluorene	Benzo[b]naphtho[2,1-d]thiophene	0.3527773380464751	2
+Benzofluoranthene	Benzo[b]naphtho[2,1-d]thiophene	0.5637858223350626	1
+Benzo(k)fluoranthene	Benzo[b]naphtho[2,1-d]thiophene	0.62562219685103	2
+Indeno[1,2,3-cd]pyrene	Benzo[b]naphtho[2,1-d]thiophene	0.5686845675829802	3
+Dibenzanthracene	Benzo[b]naphtho[2,1-d]thiophene	0.5427268316078041	4
+Dicofol	Benzo[b]naphtho[2,1-d]thiophene	0.0012121434465872125	1
+Benzophenone	Benzo[b]naphtho[2,1-d]thiophene	0.14730759421617515	2
+4-Methylbenzophenone	Benzo[b]naphtho[2,1-d]thiophene	0.01597966561619336	5
+2,6-Dichloro-4-nitroaniline	Benzo[b]naphtho[2,1-d]thiophene	0.04476812451497182	4
+1-Methylphenanthrene	Benzo[b]naphtho[2,1-d]thiophene	0.43573848613457056	2
+Triclosan	Benzo[b]naphtho[2,1-d]thiophene	0.06228314259062614	5
+Drometrizole	Benzo[b]naphtho[2,1-d]thiophene	0.15668373443725225	5
+Enzacamene	Benzo[b]naphtho[2,1-d]thiophene	0.04756007275389702	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Benzo[b]naphtho[2,1-d]thiophene	0.017976635724460503	2
+Octrizole	Benzo[b]naphtho[2,1-d]thiophene	0.12319755648890991	3
+1,2,7,9-Tetrachlorodibenzofuran	Benzo[b]naphtho[2,1-d]thiophene	0.023185841842413565	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.056309352738158285	4
+2,4,6-Trichlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.06418940842176607	7
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.019810595706882723	4
+beta-Hexachlorocyclohexane	Benzo[b]naphtho[2,1-d]thiophene	0.001300706478357921	2
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benzo[b]naphtho[2,1-d]thiophene	0.0008787976794638509	1
+Lindane	Benzo[b]naphtho[2,1-d]thiophene	0.0008104199378815903	1
+delta-Hexachlorocyclohexane	Benzo[b]naphtho[2,1-d]thiophene	0.0008125671756012301	1
+epsilon-Hexachlorocyclohexane	Benzo[b]naphtho[2,1-d]thiophene	0.0009363608521291759	1
+Pentachlorobenzene	Benzo[b]naphtho[2,1-d]thiophene	0.10056659862604163	7
+Hexachlorobenzene	Benzo[b]naphtho[2,1-d]thiophene	0.07431296444338843	4
+2,4'-Dichlorodiphenyldichloroethylene	Benzo[b]naphtho[2,1-d]thiophene	0.04544282890755263	5
+2,4'-Dichlorodiphenyldichloroethane	Benzo[b]naphtho[2,1-d]thiophene	0.007544930216943077	1
+2,4'-Dichlorodiphenyltrichloroethane	Benzo[b]naphtho[2,1-d]thiophene	0.00720008516031902	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Benzo[b]naphtho[2,1-d]thiophene	0.015485553720029884	2
+2,4,4'-Trichlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.05319720467691086	5
+2,2',4,5,5'-Pentachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.06767676236265686	6
+2,3',4,4',5-Pentachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.050112188420674886	5
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.05149937302676874	6
+2,2',4,4',5,5'-Hexachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.09341229835040049	5
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.05178589866577296	5
+2,2',5,5'-Tetrachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.07952786275014005	6
+2,3',4,6-Tetrachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.05734501542590264	7
+2,3',5',6-Tetrachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.06003848982907359	6
+2,2',3,4',5-Pentachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.07801713341303264	6
+2,3,3',4,5-Pentachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.037027534181693036	3
+3,3',4,5,5'-Pentachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.04407347926278596	3
+2,3',4,4',5',6-Hexachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.0408295078816938	5
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.047765213376852564	7
+2,3,3',4',5',6-Hexachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.03686368048622888	5
+2,3,3',4',5,6-Hexachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.028834981186789472	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Benzo[b]naphtho[2,1-d]thiophene	0.026567547810561126	4
+trans-Prallethrin	Benzo[b]naphtho[2,1-d]thiophene	0.0011255364728013084	2
+cis-Tetramethrin	Benzo[b]naphtho[2,1-d]thiophene	0.0071584338543377755	2
+Fenpropathrin	Benzo[b]naphtho[2,1-d]thiophene	0.008640782983856518	2
+cis-Phenothrin	Benzo[b]naphtho[2,1-d]thiophene	0.0013363381097835354	1
+trans-Phenothrin	Benzo[b]naphtho[2,1-d]thiophene	0.0006981728001686343	1
+Chlorpyrifos oxon	Benzo[b]naphtho[2,1-d]thiophene	0.017632105209320896	5
+Transfluthrin	Benzo[b]naphtho[2,1-d]thiophene	0.020137692346020197	4
+cis-Allethrin	Benzo[b]naphtho[2,1-d]thiophene	0.006613273832794501	2
+cis-Cypermethrin_isomer1	Benzo[b]naphtho[2,1-d]thiophene	0.009737470266352887	1
+trans-Cypermethrin_isomer1	Benzo[b]naphtho[2,1-d]thiophene	0.001931072187736854	1
+trans-Cypermethrin_isomer2	Benzo[b]naphtho[2,1-d]thiophene	0.0020291387988972723	2
+trans-Cyfluthrin_isomer1	Benzo[b]naphtho[2,1-d]thiophene	0.0013618263342986545	1
+cis-Cyfluthrin_isomer2	Benzo[b]naphtho[2,1-d]thiophene	0.01606791184055903	3
+trans-Cyfluthrin_Isomer2	Benzo[b]naphtho[2,1-d]thiophene	0.0016989640305752015	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benzo[b]naphtho[2,1-d]thiophene	0.29226030712039286	8
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benzo[b]naphtho[2,1-d]thiophene	0.43475733358338764	7
+Estragole	Benzo[b]naphtho[2,1-d]thiophene	0.3817050271825772	10
+Benzyl benzoate	Benzo[b]naphtho[2,1-d]thiophene	0.08188946942656125	5
+Benzyl cinnamate	Benzo[b]naphtho[2,1-d]thiophene	0.23906449841817182	5
+Camphor	Benzo[b]naphtho[2,1-d]thiophene	0.07978669423808198	6
+Eucalyptol	Benzo[b]naphtho[2,1-d]thiophene	0.07798065307438311	8
+Coumarin	Benzo[b]naphtho[2,1-d]thiophene	0.0005359476108744434	1
+Limonene	Benzo[b]naphtho[2,1-d]thiophene	0.18769287276573177	5
+Isomethyl-alpha-ionone	Benzo[b]naphtho[2,1-d]thiophene	0.09954096122074316	3
+delta-Iraldeine	Benzo[b]naphtho[2,1-d]thiophene	0.011880756270630516	4
+Safrole	Benzo[b]naphtho[2,1-d]thiophene	0.1481290129408056	7
+Cashmeran	Benzo[b]naphtho[2,1-d]thiophene	0.054752849264991764	8
+Celestolide	Benzo[b]naphtho[2,1-d]thiophene	0.049211064855440835	2
+Phantolide	Benzo[b]naphtho[2,1-d]thiophene	0.013399748934871208	4
+Thiobencarb	Benzo[b]naphtho[2,1-d]thiophene	0.02035250890589712	4
+Isoprocarb	Benzo[b]naphtho[2,1-d]thiophene	0.023448282901474875	3
+Linuron	Benzo[b]naphtho[2,1-d]thiophene	0.004252501389339706	3
+Metobromuron	Benzo[b]naphtho[2,1-d]thiophene	0.005565357476633588	5
+Monolinuron	Benzo[b]naphtho[2,1-d]thiophene	0.001908384788913328	1
+Pirimicarb	Benzo[b]naphtho[2,1-d]thiophene	0.06801626017441399	3
+Benalaxyl	Benzo[b]naphtho[2,1-d]thiophene	0.022152418613725227	3
+Benzoximate	Benzo[b]naphtho[2,1-d]thiophene	0.0013327015549893992	1
+Boscalid	Benzo[b]naphtho[2,1-d]thiophene	0.0067118760322313785	3
+Butafenacil	Benzo[b]naphtho[2,1-d]thiophene	0.03725219241346146	1
+Myclobutanil	Benzo[b]naphtho[2,1-d]thiophene	0.004711424540694093	3
+Oxadixyl	Benzo[b]naphtho[2,1-d]thiophene	0.061143252195432846	6
+Picoxystrobin	Benzo[b]naphtho[2,1-d]thiophene	0.13800223538436046	3
+Terbumeton	Benzo[b]naphtho[2,1-d]thiophene	0.050889568196442726	6
+Enilconazole	Benzo[b]naphtho[2,1-d]thiophene	0.0018690306217309899	1
+Buprofezin	Benzo[b]naphtho[2,1-d]thiophene	0.05357111767162448	1
+Carboxin	Benzo[b]naphtho[2,1-d]thiophene	0.004757859005231351	2
+Ethofumesate	Benzo[b]naphtho[2,1-d]thiophene	0.015865557769227955	2
+Fenamidone	Benzo[b]naphtho[2,1-d]thiophene	0.005829674957204082	3
+Perylene	2,3-Benzofluorene	0.2525670085697937	6
+Phenanthrene	2,3-Benzofluorene	0.4289963469600869	7
+Anthracene	2,3-Benzofluorene	0.40740132853847894	8
+Acenaphthene	2,3-Benzofluorene	0.9045858253010164	5
+Fluoranthene	2,3-Benzofluorene	0.5175780800451981	6
+Pyrene	2,3-Benzofluorene	0.5600142987088274	5
+para-Terphenyl	2,3-Benzofluorene	0.4846637694578965	7
+Benzo[b]naphtho[2,1-d]thiophene	2,3-Benzofluorene	0.3527773380464751	2
+2,3-Benzofluorene	2,3-Benzofluorene	1.0	18
+Benzofluoranthene	2,3-Benzofluorene	0.08003784428325446	6
+Benzo(k)fluoranthene	2,3-Benzofluorene	0.24097626013916498	7
+Indeno[1,2,3-cd]pyrene	2,3-Benzofluorene	0.3028630564690094	5
+Dibenzanthracene	2,3-Benzofluorene	0.19633631639148447	6
+Dicofol	2,3-Benzofluorene	0.03433300335610451	1
+Benzophenone	2,3-Benzofluorene	0.433437337330284	4
+4-Methylbenzophenone	2,3-Benzofluorene	0.019239956274875306	2
+2,4,6-Tribromophenol	2,3-Benzofluorene	0.001941547158051917	1
+2,6-Dichloro-4-nitroaniline	2,3-Benzofluorene	0.013876198720362354	5
+1-Methylphenanthrene	2,3-Benzofluorene	0.9275180790381419	12
+Triclosan	2,3-Benzofluorene	0.017269464451389167	1
+Drometrizole	2,3-Benzofluorene	0.29540805564395334	3
+Enzacamene	2,3-Benzofluorene	0.01669667866681345	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3-Benzofluorene	0.004566796731505343	3
+2,4,6-Trichlorobiphenyl	2,3-Benzofluorene	0.0002396397536589107	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3-Benzofluorene	0.0026740452302174444	2
+beta-Hexachlorocyclohexane	2,3-Benzofluorene	0.0006701627765585548	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	2,3-Benzofluorene	0.0019032104612936092	2
+Lindane	2,3-Benzofluorene	0.0018600119265041349	2
+delta-Hexachlorocyclohexane	2,3-Benzofluorene	0.0016265842738594446	2
+epsilon-Hexachlorocyclohexane	2,3-Benzofluorene	0.0022205673964917788	2
+Pentachlorobenzene	2,3-Benzofluorene	0.07780306541284752	4
+Hexachlorobenzene	2,3-Benzofluorene	0.01126907594068732	3
+2,4'-Dichlorodiphenyldichloroethane	2,3-Benzofluorene	0.0007845925912899859	2
+2,4'-Dichlorodiphenyltrichloroethane	2,3-Benzofluorene	0.0008757435968098062	2
+2,2',4,5,5'-Pentachlorobiphenyl	2,3-Benzofluorene	0.0011756485703860301	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3-Benzofluorene	0.0014954638920822898	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3-Benzofluorene	0.010110623520473748	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3-Benzofluorene	0.0033992209805327723	3
+2,2',5,5'-Tetrachlorobiphenyl	2,3-Benzofluorene	0.0004437968657145823	1
+2,2',3,4',5-Pentachlorobiphenyl	2,3-Benzofluorene	0.001374810097959141	1
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3-Benzofluorene	0.0006602677056913536	1
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3-Benzofluorene	0.00045117196415931206	1
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3-Benzofluorene	0.0005087562010516949	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3-Benzofluorene	0.0009413527110637727	1
+cis-Prallethrin	2,3-Benzofluorene	0.00022381665493944618	1
+trans-Prallethrin	2,3-Benzofluorene	0.00010990089559124346	1
+cis-Resmethrin	2,3-Benzofluorene	0.00013599492988939984	1
+Chlorpyrifos oxon	2,3-Benzofluorene	0.006625011650265699	4
+Transfluthrin	2,3-Benzofluorene	0.03440939260097592	3
+cis-Cyfluthrin_isomer2	2,3-Benzofluorene	0.0009384225559794164	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3-Benzofluorene	0.07061353935065755	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3-Benzofluorene	0.12126645614408274	4
+Estragole	2,3-Benzofluorene	0.6573348069154292	4
+Benzyl benzoate	2,3-Benzofluorene	0.0044858758064082295	1
+Eucalyptol	2,3-Benzofluorene	0.009162233159775249	2
+Coumarin	2,3-Benzofluorene	0.024226151251113836	2
+Limonene	2,3-Benzofluorene	0.006912364451006439	3
+delta-Iraldeine	2,3-Benzofluorene	0.005252644616519294	2
+Safrole	2,3-Benzofluorene	0.282291706819227	5
+Cashmeran	2,3-Benzofluorene	0.0028461921372079113	3
+Propoxur	2,3-Benzofluorene	0.0005690748238380372	1
+Isoprocarb	2,3-Benzofluorene	0.002448194491620848	1
+Linuron	2,3-Benzofluorene	0.0017579415949041455	3
+Monolinuron	2,3-Benzofluorene	0.001502729562408394	3
+Benalaxyl	2,3-Benzofluorene	0.0012307452192194589	1
+Myclobutanil	2,3-Benzofluorene	0.01333878895250785	3
+Rotenone	2,3-Benzofluorene	0.0002092586238647318	1
+Enilconazole	2,3-Benzofluorene	0.005241842281840359	1
+Acibenzolar-S-methyl	2,3-Benzofluorene	0.00560766581052044	3
+Bupirimate	2,3-Benzofluorene	0.01643616085664876	1
+Buprofezin	2,3-Benzofluorene	0.0004853348891188344	1
+Fenamidone	2,3-Benzofluorene	0.0015946384059203665	2
+Perylene	Benzofluoranthene	0.8938819006775962	10
+Phenanthrene	Benzofluoranthene	0.7379328461377302	5
+Anthracene	Benzofluoranthene	0.7596276160758271	6
+Acenaphthene	Benzofluoranthene	0.37989109052977155	3
+Fluoranthene	Benzofluoranthene	0.7366184709985973	4
+Pyrene	Benzofluoranthene	0.695313868483493	3
+para-Terphenyl	Benzofluoranthene	0.6324029936227898	6
+Benzo[b]naphtho[2,1-d]thiophene	Benzofluoranthene	0.5637858223350626	1
+2,3-Benzofluorene	Benzofluoranthene	0.08003784428325446	6
+Benzofluoranthene	Benzofluoranthene	1.0	13
+Benzo(k)fluoranthene	Benzofluoranthene	0.9316846973422643	12
+Indeno[1,2,3-cd]pyrene	Benzofluoranthene	0.7481649470967688	5
+Dibenzanthracene	Benzofluoranthene	0.8164982097287123	7
+Benzophenone	Benzofluoranthene	0.01172671823029404	3
+4-Methylbenzophenone	Benzofluoranthene	0.0017532183164718155	2
+2,4,6-Tribromophenol	Benzofluoranthene	0.002705950478047993	1
+2,6-Dichloro-4-nitroaniline	Benzofluoranthene	0.12291993657993028	4
+1-Methylphenanthrene	Benzofluoranthene	0.284995478638318	7
+Triclosan	Benzofluoranthene	0.06231376188078434	3
+Drometrizole	Benzofluoranthene	0.03230572778875053	2
+Enzacamene	Benzofluoranthene	0.17369020689826073	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Benzofluoranthene	0.009769853885113203	4
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Benzofluoranthene	0.004666420496243649	3
+beta-Hexachlorocyclohexane	Benzofluoranthene	0.011265720977875536	2
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benzofluoranthene	0.0014630053140709906	1
+Lindane	Benzofluoranthene	0.0021870315109752307	1
+delta-Hexachlorocyclohexane	Benzofluoranthene	0.0014355590204364111	1
+epsilon-Hexachlorocyclohexane	Benzofluoranthene	0.00160543150015323	1
+Pentachlorobenzene	Benzofluoranthene	0.01686419330641668	2
+Hexachlorobenzene	Benzofluoranthene	0.008149300315682029	2
+2,4'-Dichlorodiphenyldichloroethane	Benzofluoranthene	0.0097269646850359	1
+2,4'-Dichlorodiphenyltrichloroethane	Benzofluoranthene	0.00845383734622028	1
+2,2',4,5,5'-Pentachlorobiphenyl	Benzofluoranthene	0.0021005760863382268	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benzofluoranthene	0.002678096156607413	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Benzofluoranthene	0.03321761366048539	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Benzofluoranthene	0.007119975030319096	4
+2,2',5,5'-Tetrachlorobiphenyl	Benzofluoranthene	0.0011881114754184777	2
+2,2',3,4',5-Pentachlorobiphenyl	Benzofluoranthene	0.0028423160021878906	2
+2,3',4,4',5',6-Hexachlorobiphenyl	Benzofluoranthene	0.0008563836431906614	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzofluoranthene	0.001362660173981764	2
+2,3,3',4',5',6-Hexachlorobiphenyl	Benzofluoranthene	0.0006598694517344113	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Benzofluoranthene	0.002087951550220768	2
+Fenpropathrin	Benzofluoranthene	0.04852349575958399	2
+Chlorpyrifos oxon	Benzofluoranthene	0.06488601221117452	7
+Transfluthrin	Benzofluoranthene	0.014718560473117825	2
+cis-Cyfluthrin_isomer2	Benzofluoranthene	0.01567138060698104	2
+trans-Cyfluthrin_Isomer2	Benzofluoranthene	0.007634945528995187	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benzofluoranthene	0.3373907641561572	1
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benzofluoranthene	0.5183088717983919	2
+Estragole	Benzofluoranthene	0.03009698662331253	4
+Benzyl salicylate	Benzofluoranthene	0.004667584043223059	1
+Eucalyptol	Benzofluoranthene	0.01523303378392369	2
+Coumarin	Benzofluoranthene	0.18727398525199623	2
+Limonene	Benzofluoranthene	0.014281554138284778	3
+Isomethyl-alpha-ionone	Benzofluoranthene	0.0018342570962363335	1
+delta-Iraldeine	Benzofluoranthene	0.022539360638401017	5
+Safrole	Benzofluoranthene	0.0491042196633561	5
+Cashmeran	Benzofluoranthene	0.012203765482451048	5
+Celestolide	Benzofluoranthene	0.005493136090491417	2
+Phantolide	Benzofluoranthene	0.004020663331880282	2
+Propoxur	Benzofluoranthene	0.0007381042063479557	1
+Thiobencarb	Benzofluoranthene	0.009344662122494218	1
+Isoprocarb	Benzofluoranthene	0.03581993193046165	1
+Linuron	Benzofluoranthene	0.019332594819788655	2
+Metobromuron	Benzofluoranthene	0.013567389571225438	2
+Monolinuron	Benzofluoranthene	0.029414258061731473	3
+Pirimicarb	Benzofluoranthene	0.00768407773601373	1
+Boscalid	Benzofluoranthene	0.007073494471099673	2
+Butafenacil	Benzofluoranthene	0.006748587422060225	1
+Myclobutanil	Benzofluoranthene	0.0028783795744145215	1
+Terbumeton	Benzofluoranthene	0.01269485079401876	3
+Rotenone	Benzofluoranthene	0.002295156562722461	1
+Enilconazole	Benzofluoranthene	0.0027828083564069	1
+Buprofezin	Benzofluoranthene	0.004474549407931861	1
+Ethofumesate	Benzofluoranthene	0.004857776988185384	1
+Fenamidone	Benzofluoranthene	0.010535580085179396	2
+Perylene	Benzo(k)fluoranthene	0.985274599682159	13
+Phenanthrene	Benzo(k)fluoranthene	0.7696885070245307	7
+Anthracene	Benzo(k)fluoranthene	0.7907205937184091	7
+Acenaphthene	Benzo(k)fluoranthene	0.5495293435580314	5
+Fluoranthene	Benzo(k)fluoranthene	0.8400380316262422	7
+Pyrene	Benzo(k)fluoranthene	0.8041244161696586	5
+para-Terphenyl	Benzo(k)fluoranthene	0.7449891536342831	7
+Benzo[b]naphtho[2,1-d]thiophene	Benzo(k)fluoranthene	0.62562219685103	2
+2,3-Benzofluorene	Benzo(k)fluoranthene	0.24097626013916498	7
+Benzofluoranthene	Benzo(k)fluoranthene	0.9316846973422643	12
+Benzo(k)fluoranthene	Benzo(k)fluoranthene	1.0	15
+Indeno[1,2,3-cd]pyrene	Benzo(k)fluoranthene	0.8102494856685369	7
+Dibenzanthracene	Benzo(k)fluoranthene	0.8478925756517399	9
+Benzophenone	Benzo(k)fluoranthene	0.08262402969078358	3
+4-Methylbenzophenone	Benzo(k)fluoranthene	0.0037517486463532956	2
+2,4,6-Tribromophenol	Benzo(k)fluoranthene	0.0016871384761049332	1
+2,6-Dichloro-4-nitroaniline	Benzo(k)fluoranthene	0.08558540190476768	4
+1-Methylphenanthrene	Benzo(k)fluoranthene	0.4209085902536986	8
+Triclosan	Benzo(k)fluoranthene	0.04132238287893364	4
+Drometrizole	Benzo(k)fluoranthene	0.057791572617487706	2
+Enzacamene	Benzo(k)fluoranthene	0.15683515070833326	9
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Benzo(k)fluoranthene	0.004069699034147555	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Benzo(k)fluoranthene	0.0015247602187009755	2
+beta-Hexachlorocyclohexane	Benzo(k)fluoranthene	0.0091943954994619	2
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benzo(k)fluoranthene	0.0008331079948737106	1
+Lindane	Benzo(k)fluoranthene	0.0012454045240370083	1
+delta-Hexachlorocyclohexane	Benzo(k)fluoranthene	0.0008174787101153434	1
+epsilon-Hexachlorocyclohexane	Benzo(k)fluoranthene	0.0009142125494254015	1
+Pentachlorobenzene	Benzo(k)fluoranthene	0.01943588425154578	2
+Hexachlorobenzene	Benzo(k)fluoranthene	0.002288468727529997	1
+2,4'-Dichlorodiphenyldichloroethane	Benzo(k)fluoranthene	0.012237653216959892	2
+2,4'-Dichlorodiphenyltrichloroethane	Benzo(k)fluoranthene	0.012918233832183894	2
+2,2',4,5,5'-Pentachlorobiphenyl	Benzo(k)fluoranthene	0.0003869595738206295	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benzo(k)fluoranthene	0.0004963211795046346	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Benzo(k)fluoranthene	0.0653118645334043	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Benzo(k)fluoranthene	0.00248459246193105	3
+2,2',5,5'-Tetrachlorobiphenyl	Benzo(k)fluoranthene	0.00041167020836161344	1
+2,2',3,4',5-Pentachlorobiphenyl	Benzo(k)fluoranthene	0.0007118770550560662	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzo(k)fluoranthene	0.0005225584466451501	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Benzo(k)fluoranthene	0.0005827230227813027	1
+trans-Prallethrin	Benzo(k)fluoranthene	0.0014031076647894344	1
+Fenpropathrin	Benzo(k)fluoranthene	0.03367845705749191	2
+Chlorpyrifos oxon	Benzo(k)fluoranthene	0.04989236400610467	8
+Transfluthrin	Benzo(k)fluoranthene	0.018002716888237114	3
+cis-Cyfluthrin_isomer2	Benzo(k)fluoranthene	0.015564459811668157	2
+trans-Cyfluthrin_Isomer2	Benzo(k)fluoranthene	0.0045282892377611645	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benzo(k)fluoranthene	0.34948894433779115	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benzo(k)fluoranthene	0.5928069546592318	4
+Estragole	Benzo(k)fluoranthene	0.13023807237796825	4
+Benzyl salicylate	Benzo(k)fluoranthene	0.0038453117121254985	1
+Eucalyptol	Benzo(k)fluoranthene	0.002696537442822844	1
+Coumarin	Benzo(k)fluoranthene	0.12912122386995087	2
+Limonene	Benzo(k)fluoranthene	0.004320716656971214	2
+Isomethyl-alpha-ionone	Benzo(k)fluoranthene	0.023071349061237728	2
+delta-Iraldeine	Benzo(k)fluoranthene	0.012132513018795733	4
+Safrole	Benzo(k)fluoranthene	0.07603179843403607	5
+Cashmeran	Benzo(k)fluoranthene	0.024879465358600656	5
+Celestolide	Benzo(k)fluoranthene	0.006004462707254613	3
+Phantolide	Benzo(k)fluoranthene	0.004863264592279183	3
+Thiobencarb	Benzo(k)fluoranthene	0.007698444928410972	1
+Isoprocarb	Benzo(k)fluoranthene	0.01668384629729298	1
+Linuron	Benzo(k)fluoranthene	0.01596752237072134	2
+Metobromuron	Benzo(k)fluoranthene	0.01112608068685151	2
+Monolinuron	Benzo(k)fluoranthene	0.02339518395643066	3
+Pirimicarb	Benzo(k)fluoranthene	0.0045574295693358415	1
+Boscalid	Benzo(k)fluoranthene	0.004865752369934937	2
+Butafenacil	Benzo(k)fluoranthene	0.003842981348972544	1
+Myclobutanil	Benzo(k)fluoranthene	0.002371305280621388	1
+Terbumeton	Benzo(k)fluoranthene	0.011595927369505446	4
+Rotenone	Benzo(k)fluoranthene	0.004225173112119303	2
+Enilconazole	Benzo(k)fluoranthene	0.0016504847458587732	1
+Buprofezin	Benzo(k)fluoranthene	0.003095591935874004	1
+Ethofumesate	Benzo(k)fluoranthene	0.004001999015890093	1
+Fenamidone	Benzo(k)fluoranthene	0.007238048072503043	2
+Perylene	Indeno[1,2,3-cd]pyrene	0.7922540002305708	7
+Phenanthrene	Indeno[1,2,3-cd]pyrene	0.6580996660569725	6
+Anthracene	Indeno[1,2,3-cd]pyrene	0.6781352031687041	6
+Acenaphthene	Indeno[1,2,3-cd]pyrene	0.5622301082803729	5
+Fluoranthene	Indeno[1,2,3-cd]pyrene	0.750619034229082	5
+Pyrene	Indeno[1,2,3-cd]pyrene	0.7367851000088981	5
+para-Terphenyl	Indeno[1,2,3-cd]pyrene	0.6694225704655018	5
+Benzo[b]naphtho[2,1-d]thiophene	Indeno[1,2,3-cd]pyrene	0.5686845675829802	3
+2,3-Benzofluorene	Indeno[1,2,3-cd]pyrene	0.3028630564690094	5
+Benzofluoranthene	Indeno[1,2,3-cd]pyrene	0.7481649470967688	5
+Benzo(k)fluoranthene	Indeno[1,2,3-cd]pyrene	0.8102494856685369	7
+Indeno[1,2,3-cd]pyrene	Indeno[1,2,3-cd]pyrene	1.0	19
+Dibenzanthracene	Indeno[1,2,3-cd]pyrene	0.8199760140435933	10
+Dicofol	Indeno[1,2,3-cd]pyrene	0.0016691398645354205	2
+Benzophenone	Indeno[1,2,3-cd]pyrene	0.11400267330107441	2
+4-Methylbenzophenone	Indeno[1,2,3-cd]pyrene	0.004786755583319211	1
+2,6-Dichloro-4-nitroaniline	Indeno[1,2,3-cd]pyrene	0.03229597615496397	1
+1-Methylphenanthrene	Indeno[1,2,3-cd]pyrene	0.4342045019854072	5
+Triclosan	Indeno[1,2,3-cd]pyrene	0.06271486143353752	4
+Drometrizole	Indeno[1,2,3-cd]pyrene	0.07736353705677543	2
+Enzacamene	Indeno[1,2,3-cd]pyrene	0.10148666422353657	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.0010464184775562462	1
+2,4,6-Trichlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.006038776377371451	1
+beta-Hexachlorocyclohexane	Indeno[1,2,3-cd]pyrene	0.014208455810448153	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Indeno[1,2,3-cd]pyrene	0.004997145027798724	3
+Lindane	Indeno[1,2,3-cd]pyrene	0.006889227619801917	3
+delta-Hexachlorocyclohexane	Indeno[1,2,3-cd]pyrene	0.006367661591434993	3
+epsilon-Hexachlorocyclohexane	Indeno[1,2,3-cd]pyrene	0.006860756171207791	3
+Pentachlorobenzene	Indeno[1,2,3-cd]pyrene	0.020326556702641753	2
+Hexachlorobenzene	Indeno[1,2,3-cd]pyrene	0.0019980137938721706	1
+2,4'-Dichlorodiphenyldichloroethane	Indeno[1,2,3-cd]pyrene	0.01893436400084559	3
+2,4'-Dichlorodiphenyltrichloroethane	Indeno[1,2,3-cd]pyrene	0.012074042591501364	3
+2,4,4'-Trichlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.007758924239174444	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.06139734009106189	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.0006509986828794137	1
+2,2',5,5'-Tetrachlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.0015802691971698287	1
+2,3',4,6-Tetrachlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.0020795344733281537	1
+2,3',5',6-Tetrachlorobiphenyl	Indeno[1,2,3-cd]pyrene	0.000985679668989835	1
+cis-Prallethrin	Indeno[1,2,3-cd]pyrene	0.013477062688349905	1
+trans-Prallethrin	Indeno[1,2,3-cd]pyrene	0.002072345301145367	2
+Fenpropathrin	Indeno[1,2,3-cd]pyrene	0.0616984766063293	5
+cis-Phenothrin	Indeno[1,2,3-cd]pyrene	0.0006148842013847184	1
+trans-Phenothrin	Indeno[1,2,3-cd]pyrene	0.000924178239063293	1
+Flucythrinate_isomer2	Indeno[1,2,3-cd]pyrene	0.0007150042104006115	1
+trans-Fenvalerate	Indeno[1,2,3-cd]pyrene	0.000490111160772897	1
+Chlorpyrifos oxon	Indeno[1,2,3-cd]pyrene	0.06634704680635377	5
+Transfluthrin	Indeno[1,2,3-cd]pyrene	0.017589466398759964	3
+cis-Allethrin	Indeno[1,2,3-cd]pyrene	0.0006875027244596127	1
+cis-Cyfluthrin_isomer2	Indeno[1,2,3-cd]pyrene	0.012764090797328964	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Indeno[1,2,3-cd]pyrene	0.3043586482249086	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Indeno[1,2,3-cd]pyrene	0.5238619570008933	5
+Estragole	Indeno[1,2,3-cd]pyrene	0.1659372712237456	1
+Benzyl salicylate	Indeno[1,2,3-cd]pyrene	0.007630798425324507	2
+Eucalyptol	Indeno[1,2,3-cd]pyrene	0.0033438913959490304	2
+Coumarin	Indeno[1,2,3-cd]pyrene	0.07528579108565205	1
+Limonene	Indeno[1,2,3-cd]pyrene	0.002303864028429755	1
+delta-Iraldeine	Indeno[1,2,3-cd]pyrene	0.0013830372949880398	1
+Safrole	Indeno[1,2,3-cd]pyrene	0.06928839118929304	2
+Cashmeran	Indeno[1,2,3-cd]pyrene	0.0008663716176821001	1
+Celestolide	Indeno[1,2,3-cd]pyrene	0.011258167798730892	3
+Phantolide	Indeno[1,2,3-cd]pyrene	0.0031809865558351516	1
+Thiobencarb	Indeno[1,2,3-cd]pyrene	0.01864947530105639	2
+Linuron	Indeno[1,2,3-cd]pyrene	0.04233728793705003	7
+Metobromuron	Indeno[1,2,3-cd]pyrene	0.02074453715226917	2
+Monolinuron	Indeno[1,2,3-cd]pyrene	0.03790188864361993	2
+Benalaxyl	Indeno[1,2,3-cd]pyrene	0.00281828068463243	1
+Boscalid	Indeno[1,2,3-cd]pyrene	0.02644016329777656	4
+Butafenacil	Indeno[1,2,3-cd]pyrene	0.0056199970047521594	1
+Myclobutanil	Indeno[1,2,3-cd]pyrene	0.08129516973473505	4
+Picoxystrobin	Indeno[1,2,3-cd]pyrene	0.0027356868832836678	1
+Terbumeton	Indeno[1,2,3-cd]pyrene	0.009350507581034532	2
+Enilconazole	Indeno[1,2,3-cd]pyrene	0.0020332400822848924	1
+Acibenzolar-S-methyl	Indeno[1,2,3-cd]pyrene	0.004549444761642005	2
+Bupirimate	Indeno[1,2,3-cd]pyrene	0.019566520426608218	3
+Buprofezin	Indeno[1,2,3-cd]pyrene	0.0018627184673931463	1
+Ethofumesate	Indeno[1,2,3-cd]pyrene	0.026853097806534283	4
+Fenamidone	Indeno[1,2,3-cd]pyrene	0.004927768302894852	2
+Perylene	Dibenzanthracene	0.8172966984973474	9
+Phenanthrene	Dibenzanthracene	0.675673376446657	6
+Anthracene	Dibenzanthracene	0.6919973774075341	6
+Acenaphthene	Dibenzanthracene	0.47005731098834536	5
+Fluoranthene	Dibenzanthracene	0.7259756763970292	6
+Pyrene	Dibenzanthracene	0.700521353176283	5
+para-Terphenyl	Dibenzanthracene	0.6803830915129208	6
+Benzo[b]naphtho[2,1-d]thiophene	Dibenzanthracene	0.5427268316078041	4
+2,3-Benzofluorene	Dibenzanthracene	0.19633631639148447	6
+Benzofluoranthene	Dibenzanthracene	0.8164982097287123	7
+Benzo(k)fluoranthene	Dibenzanthracene	0.8478925756517399	9
+Indeno[1,2,3-cd]pyrene	Dibenzanthracene	0.8199760140435933	10
+Dibenzanthracene	Dibenzanthracene	1.0	19
+Dicofol	Dibenzanthracene	0.0013998851469024733	1
+Benzophenone	Dibenzanthracene	0.06769186294082595	3
+4-Methylbenzophenone	Dibenzanthracene	0.0035909569092362086	2
+2,6-Dichloro-4-nitroaniline	Dibenzanthracene	0.11154214378189962	3
+1-Methylphenanthrene	Dibenzanthracene	0.3572339007844688	7
+Triclosan	Dibenzanthracene	0.10545287142802563	3
+Drometrizole	Dibenzanthracene	0.04571787024608717	2
+Enzacamene	Dibenzanthracene	0.09302288946209027	8
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Dibenzanthracene	0.003535265504955126	1
+Octrizole	Dibenzanthracene	0.0008870850189291518	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Dibenzanthracene	0.0039672444822029	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Dibenzanthracene	0.0016827514741955523	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Dibenzanthracene	0.006454082861325456	4
+Lindane	Dibenzanthracene	0.008219262508622038	4
+delta-Hexachlorocyclohexane	Dibenzanthracene	0.006506568123243933	4
+epsilon-Hexachlorocyclohexane	Dibenzanthracene	0.007296158910894975	4
+Pentachlorobenzene	Dibenzanthracene	0.020097420484594546	2
+Hexachlorobenzene	Dibenzanthracene	0.002619660038754836	1
+2,4'-Dichlorodiphenyldichloroethane	Dibenzanthracene	0.0115434732502578	3
+2,4'-Dichlorodiphenyltrichloroethane	Dibenzanthracene	0.013372422857099425	2
+2,2',4,5,5'-Pentachlorobiphenyl	Dibenzanthracene	0.0008715504745513929	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Dibenzanthracene	0.0011178660221692392	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Dibenzanthracene	0.07301952711955365	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Dibenzanthracene	0.0029970884948745907	2
+2,2',5,5'-Tetrachlorobiphenyl	Dibenzanthracene	0.0009272063278179762	1
+2,2',3,4',5-Pentachlorobiphenyl	Dibenzanthracene	0.0016033633152696166	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Dibenzanthracene	0.0011769603156673188	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Dibenzanthracene	0.0013124692122812932	1
+trans-Prallethrin	Dibenzanthracene	0.009360749439890965	4
+cis-Resmethrin	Dibenzanthracene	0.005501918788031184	2
+Fenpropathrin	Dibenzanthracene	0.09021310117780046	5
+cis-Cyphenothrin	Dibenzanthracene	0.004819188086955882	2
+Flucythrinate_isomer2	Dibenzanthracene	0.0014723466691533118	2
+trans-Fenvalerate	Dibenzanthracene	0.001215448793259116	1
+Deltamethrin	Dibenzanthracene	0.0010895837860494609	1
+Chlorpyrifos oxon	Dibenzanthracene	0.0713989546947695	5
+Transfluthrin	Dibenzanthracene	0.01678010561985669	3
+cis-Cypermethrin_isomer2	Dibenzanthracene	0.0006938344711849388	1
+trans-Cypermethrin_isomer2	Dibenzanthracene	0.0019809102702171687	1
+cis-Cyfluthrin_isomer2	Dibenzanthracene	0.015039317004137553	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Dibenzanthracene	0.3008604992737828	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Dibenzanthracene	0.5396603811737175	4
+Estragole	Dibenzanthracene	0.09721314231717013	4
+Benzyl salicylate	Dibenzanthracene	0.0064433590644587405	1
+Camphor	Dibenzanthracene	0.002495762365793623	1
+Eucalyptol	Dibenzanthracene	0.002530635163215663	1
+Coumarin	Dibenzanthracene	0.11741743469427213	1
+Limonene	Dibenzanthracene	0.0047012901948587866	2
+delta-Iraldeine	Dibenzanthracene	0.007604309129300225	3
+Safrole	Dibenzanthracene	0.06576906138909897	4
+Cashmeran	Dibenzanthracene	0.0034990544926896128	2
+Celestolide	Dibenzanthracene	0.009331819642982717	2
+Phantolide	Dibenzanthracene	0.0029237236298542434	1
+Thiobencarb	Dibenzanthracene	0.012899824156074642	1
+Isoprocarb	Dibenzanthracene	0.028587676600910845	2
+Linuron	Dibenzanthracene	0.03246871478787902	4
+Metobromuron	Dibenzanthracene	0.029385061735434596	3
+Monolinuron	Dibenzanthracene	0.05371039403279586	3
+Pirimicarb	Dibenzanthracene	0.006445798274068568	1
+Benzoximate	Dibenzanthracene	0.003007844067592539	1
+Boscalid	Dibenzanthracene	0.017556713889013604	3
+Butafenacil	Dibenzanthracene	0.06489132663333422	2
+Myclobutanil	Dibenzanthracene	0.009366116704298485	4
+Oxadixyl	Dibenzanthracene	0.0006112163321522216	1
+Terbumeton	Dibenzanthracene	0.02289609479470422	4
+Bupirimate	Dibenzanthracene	0.01895236821118636	3
+Buprofezin	Dibenzanthracene	0.010331218772150185	3
+Ethofumesate	Dibenzanthracene	0.046937164657672496	4
+Fenamidone	Dibenzanthracene	0.0071872334678916685	2
+Benzo[b]naphtho[2,1-d]thiophene	Dicofol	0.0012121434465872125	1
+2,3-Benzofluorene	Dicofol	0.03433300335610451	1
+Indeno[1,2,3-cd]pyrene	Dicofol	0.0016691398645354205	2
+Dibenzanthracene	Dicofol	0.0013998851469024733	1
+Dicofol	Dicofol	1.0	66
+2,4,6-Tribromophenol	Dicofol	0.006053060462405348	4
+1-Methylphenanthrene	Dicofol	0.018168556173317838	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Dicofol	0.0003037902867160324	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Dicofol	0.012097227562693241	16
+2,4'-Dichlorodiphenyldichloroethane	Dicofol	0.002012737429080792	1
+Bifenthrin	Dicofol	6.145939160975022e-05	1
+cis-Cyphenothrin	Dicofol	0.0005487419970914719	2
+Flucythrinate_isomer1	Dicofol	0.00033474009014240806	1
+Flucythrinate_isomer2	Dicofol	0.00020770270238924782	1
+cis-Fenvalerate	Dicofol	0.0008562520059980059	2
+trans-Fenvalerate	Dicofol	0.0007478203392494404	1
+trans-Cypermethrin_isomer2	Dicofol	7.205934412291985e-05	1
+cis-Cyfluthrin_isomer2	Dicofol	0.00048806197903826775	1
+trans-Cyfluthrin_Isomer2	Dicofol	0.0006042208870608913	1
+Picoxystrobin	Dicofol	0.00023850245122666072	1
+Rotenone	Dicofol	0.000406980087738081	1
+Perylene	Benzophenone	0.08849313203633093	3
+Phenanthrene	Benzophenone	0.1720257687022884	3
+Anthracene	Benzophenone	0.16704372909180293	5
+Acenaphthene	Benzophenone	0.39796045561021	3
+Fluoranthene	Benzophenone	0.2075323052501141	2
+Pyrene	Benzophenone	0.22806254596611783	2
+para-Terphenyl	Benzophenone	0.255910857330552	6
+Benzo[b]naphtho[2,1-d]thiophene	Benzophenone	0.14730759421617515	2
+2,3-Benzofluorene	Benzophenone	0.433437337330284	4
+Benzofluoranthene	Benzophenone	0.01172671823029404	3
+Benzo(k)fluoranthene	Benzophenone	0.08262402969078358	3
+Indeno[1,2,3-cd]pyrene	Benzophenone	0.11400267330107441	2
+Dibenzanthracene	Benzophenone	0.06769186294082595	3
+Benzophenone	Benzophenone	1.0	21
+4-Methylbenzophenone	Benzophenone	0.7483985411202837	11
+2,4,6-Tribromophenol	Benzophenone	0.0005367301626820615	1
+2,6-Dichloro-4-nitroaniline	Benzophenone	0.05509629872442465	5
+1-Methylphenanthrene	Benzophenone	0.38954668244622775	6
+Triclosan	Benzophenone	0.009507644986718113	2
+Drometrizole	Benzophenone	0.17890101924399138	6
+Enzacamene	Benzophenone	0.070482855533577	16
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Benzophenone	0.004190971631322698	1
+1,2,7,9-Tetrachlorodibenzofuran	Benzophenone	0.00040714983913707486	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Benzophenone	0.007831184298586941	4
+2,4,6-Trichlorobiphenyl	Benzophenone	0.010141050210584708	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Benzophenone	0.0035745756793947674	3
+Mirex	Benzophenone	0.000735293984202452	1
+beta-Hexachlorocyclohexane	Benzophenone	0.006130641011878299	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benzophenone	0.002985310400510321	3
+Lindane	Benzophenone	0.0027246061857151625	2
+delta-Hexachlorocyclohexane	Benzophenone	0.002511360569944139	2
+epsilon-Hexachlorocyclohexane	Benzophenone	0.0034189279584077264	3
+Pentachlorobenzene	Benzophenone	0.018780430867357808	3
+Hexachlorobenzene	Benzophenone	0.008250955576025827	2
+2,4'-Dichlorodiphenyldichloroethylene	Benzophenone	0.00014746487459311007	1
+2,4'-Dichlorodiphenyldichloroethane	Benzophenone	0.004103717379576695	2
+2,4'-Dichlorodiphenyltrichloroethane	Benzophenone	0.0007131591844600223	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Benzophenone	0.0007855890218434461	1
+2,2',4,5,5'-Pentachlorobiphenyl	Benzophenone	0.0032631525706295207	3
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benzophenone	0.0037281646928297107	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Benzophenone	0.0009878996634264578	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Benzophenone	0.006104828377873458	4
+2,2',5,5'-Tetrachlorobiphenyl	Benzophenone	0.0023158380883554525	3
+2,3',4,6-Tetrachlorobiphenyl	Benzophenone	0.00028019714776983	1
+2,3',5',6-Tetrachlorobiphenyl	Benzophenone	0.00047700690869775477	1
+2,2',3,4',5-Pentachlorobiphenyl	Benzophenone	0.004553894722023777	4
+2,3',4,4',5',6-Hexachlorobiphenyl	Benzophenone	0.001257536370659549	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzophenone	0.001828328596924355	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Benzophenone	0.0009972279014523525	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Benzophenone	0.00014464579329809417	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Benzophenone	0.0024976817874230294	3
+cis-Prallethrin	Benzophenone	0.015557702507530186	1
+trans-Prallethrin	Benzophenone	0.00025554006092283173	1
+cis-Cyphenothrin	Benzophenone	0.00033368020737881886	1
+Deltamethrin	Benzophenone	0.0003600841126294406	1
+Chlorpyrifos oxon	Benzophenone	0.01975346948952687	9
+Transfluthrin	Benzophenone	0.009338571415306751	2
+cis-Allethrin	Benzophenone	0.00015730914419347366	1
+trans-Cypermethrin_isomer2	Benzophenone	0.0008617151112408824	2
+cis-Cyfluthrin_isomer1	Benzophenone	7.751934913468617e-05	1
+cis-Cyfluthrin_isomer2	Benzophenone	0.0015536515685051799	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benzophenone	0.023057630203106614	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benzophenone	0.03576124722204049	2
+Estragole	Benzophenone	0.3058771997362749	6
+Benzyl benzoate	Benzophenone	0.020371889233062462	4
+Benzyl cinnamate	Benzophenone	0.0066721002114815495	3
+Benzyl salicylate	Benzophenone	0.0002817939013208297	1
+Camphor	Benzophenone	0.0011389209442002933	2
+Eucalyptol	Benzophenone	0.06244559792134968	4
+Coumarin	Benzophenone	0.02509161558062278	2
+Limonene	Benzophenone	0.009930108262664564	7
+Isomethyl-alpha-ionone	Benzophenone	0.004648027564729531	3
+delta-Iraldeine	Benzophenone	0.016973226060843633	7
+Safrole	Benzophenone	0.15285086128742875	8
+Cashmeran	Benzophenone	0.03577016437997416	10
+Celestolide	Benzophenone	0.007621170312573415	5
+Phantolide	Benzophenone	0.004980641877311987	5
+Propham	Benzophenone	0.01681233459405117	3
+Propoxur	Benzophenone	0.009894376496558685	2
+Thiobencarb	Benzophenone	0.00025956040548330713	1
+Linuron	Benzophenone	0.021886692422782194	7
+Metobromuron	Benzophenone	0.028341866817288522	5
+Monolinuron	Benzophenone	0.021832026442691537	5
+Pirimicarb	Benzophenone	0.00020320825945838042	1
+Benalaxyl	Benzophenone	7.88350181013205e-05	1
+Boscalid	Benzophenone	0.000761287118673183	2
+Myclobutanil	Benzophenone	0.006500612589461042	5
+Oxadixyl	Benzophenone	0.000572823937051084	2
+Picoxystrobin	Benzophenone	0.0015957816567687348	3
+Terbumeton	Benzophenone	0.007354928102602901	5
+Rotenone	Benzophenone	9.93118015167888e-05	1
+Enilconazole	Benzophenone	0.032089510161029976	3
+Acibenzolar-S-methyl	Benzophenone	0.001537237467333919	2
+Bupirimate	Benzophenone	0.015822689504649805	5
+Buprofezin	Benzophenone	0.003020648798786029	4
+Carboxin	Benzophenone	0.0019384975260878115	1
+Ethofumesate	Benzophenone	0.003577411274444052	2
+Fenamidone	Benzophenone	0.07913720198135349	3
+Perylene	4-Methylbenzophenone	0.0040900408841154	2
+Phenanthrene	4-Methylbenzophenone	0.017013255636244982	4
+Anthracene	4-Methylbenzophenone	0.02017915603596343	6
+Acenaphthene	4-Methylbenzophenone	0.017018356257655326	1
+Fluoranthene	4-Methylbenzophenone	0.014972578114224299	2
+Pyrene	4-Methylbenzophenone	0.017023996291503182	2
+para-Terphenyl	4-Methylbenzophenone	0.21186687320388356	6
+Benzo[b]naphtho[2,1-d]thiophene	4-Methylbenzophenone	0.01597966561619336	5
+2,3-Benzofluorene	4-Methylbenzophenone	0.019239956274875306	2
+Benzofluoranthene	4-Methylbenzophenone	0.0017532183164718155	2
+Benzo(k)fluoranthene	4-Methylbenzophenone	0.0037517486463532956	2
+Indeno[1,2,3-cd]pyrene	4-Methylbenzophenone	0.004786755583319211	1
+Dibenzanthracene	4-Methylbenzophenone	0.0035909569092362086	2
+Benzophenone	4-Methylbenzophenone	0.7483985411202837	11
+4-Methylbenzophenone	4-Methylbenzophenone	1.0	23
+2,6-Dichloro-4-nitroaniline	4-Methylbenzophenone	0.014660575500140854	6
+1-Methylphenanthrene	4-Methylbenzophenone	0.030364249497011647	5
+Triclosan	4-Methylbenzophenone	0.0025236827882971526	3
+Drometrizole	4-Methylbenzophenone	0.03176887107279285	5
+Enzacamene	4-Methylbenzophenone	0.14690028994046275	19
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	4-Methylbenzophenone	0.454058261625239	3
+1,2,7,9-Tetrachlorodibenzofuran	4-Methylbenzophenone	0.00034133218808738574	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	4-Methylbenzophenone	0.013932063312172685	4
+2,4,6-Trichlorobiphenyl	4-Methylbenzophenone	0.011603085960897003	4
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	4-Methylbenzophenone	0.003413476883198028	4
+beta-Hexachlorocyclohexane	4-Methylbenzophenone	0.009400069798370027	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	4-Methylbenzophenone	0.012899548943804313	5
+Lindane	4-Methylbenzophenone	0.012501887432353276	4
+delta-Hexachlorocyclohexane	4-Methylbenzophenone	0.012269860716841654	4
+epsilon-Hexachlorocyclohexane	4-Methylbenzophenone	0.013227342204109482	5
+Pentachlorobenzene	4-Methylbenzophenone	0.010904134015798189	4
+Hexachlorobenzene	4-Methylbenzophenone	0.018020755655145146	3
+2,4'-Dichlorodiphenyldichloroethylene	4-Methylbenzophenone	0.0005913200955358729	1
+2,4'-Dichlorodiphenyldichloroethane	4-Methylbenzophenone	0.00986772390505048	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	4-Methylbenzophenone	0.008765422928682761	2
+2,2',4,5,5'-Pentachlorobiphenyl	4-Methylbenzophenone	0.006829370252789226	5
+2,3',4,4',5-Pentachlorobiphenyl	4-Methylbenzophenone	0.0004575401543376304	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	4-Methylbenzophenone	0.006807120920937916	5
+2,2',4,4',5,5'-Hexachlorobiphenyl	4-Methylbenzophenone	0.004403262101749288	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	4-Methylbenzophenone	0.009167736189038576	4
+2,2',5,5'-Tetrachlorobiphenyl	4-Methylbenzophenone	0.005418703121131172	4
+2,3',4,6-Tetrachlorobiphenyl	4-Methylbenzophenone	0.0012896138629281484	2
+2,3',5',6-Tetrachlorobiphenyl	4-Methylbenzophenone	0.0020859057659371426	2
+2,2',3,4',5-Pentachlorobiphenyl	4-Methylbenzophenone	0.008901752905838388	5
+3,3',4,5,5'-Pentachlorobiphenyl	4-Methylbenzophenone	0.00020443287280913188	1
+2,3',4,4',5',6-Hexachlorobiphenyl	4-Methylbenzophenone	0.0029007327848312903	3
+2,3,3',4,5,6-Hexachlorobiphenyl	4-Methylbenzophenone	0.004099409425322855	6
+2,3,3',4',5',6-Hexachlorobiphenyl	4-Methylbenzophenone	0.002333894714387482	3
+2,3,3',4',5,6-Hexachlorobiphenyl	4-Methylbenzophenone	0.0005800158481665128	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	4-Methylbenzophenone	0.0029934046692880437	3
+cis-Prallethrin	4-Methylbenzophenone	0.0166136679602503	1
+trans-Prallethrin	4-Methylbenzophenone	0.0001690862014307517	1
+cis-Tetramethrin	4-Methylbenzophenone	0.0009573008464373306	2
+Fenpropathrin	4-Methylbenzophenone	0.017577106383059045	1
+trans-Phenothrin	4-Methylbenzophenone	6.936952519183004e-05	1
+cis-Cyphenothrin	4-Methylbenzophenone	0.0004564756954246037	1
+Deltamethrin	4-Methylbenzophenone	0.0025520855003121528	3
+Chlorpyrifos oxon	4-Methylbenzophenone	0.007802243044932812	6
+Transfluthrin	4-Methylbenzophenone	0.000933355578042268	2
+cis-Allethrin	4-Methylbenzophenone	5.3710308308118855e-05	1
+trans-Cypermethrin_isomer2	4-Methylbenzophenone	0.0016159930336601647	3
+cis-Cyfluthrin_isomer1	4-Methylbenzophenone	0.000331340325054666	1
+trans-Cyfluthrin_isomer1	4-Methylbenzophenone	0.00013530926180626098	1
+cis-Cyfluthrin_isomer2	4-Methylbenzophenone	0.0008313835353004529	4
+trans-Cyfluthrin_Isomer2	4-Methylbenzophenone	0.000979051677615082	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	4-Methylbenzophenone	0.007030907391875099	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	4-Methylbenzophenone	0.005066700148817987	3
+Estragole	4-Methylbenzophenone	0.08983267238561103	9
+Benzyl benzoate	4-Methylbenzophenone	0.03909095251332548	4
+Benzyl cinnamate	4-Methylbenzophenone	0.023917245329784755	4
+Benzyl salicylate	4-Methylbenzophenone	0.0009458242185579494	1
+Camphor	4-Methylbenzophenone	0.03307824451325605	3
+Eucalyptol	4-Methylbenzophenone	0.30755603820926647	6
+Limonene	4-Methylbenzophenone	0.09948257522786408	7
+Isomethyl-alpha-ionone	4-Methylbenzophenone	0.04665634767601388	6
+delta-Iraldeine	4-Methylbenzophenone	0.07835595970555077	8
+Safrole	4-Methylbenzophenone	0.0408674722335682	6
+Cashmeran	4-Methylbenzophenone	0.3560840010563466	13
+Celestolide	4-Methylbenzophenone	0.4377855442214253	8
+Phantolide	4-Methylbenzophenone	0.4719952650174602	7
+Propham	4-Methylbenzophenone	0.0055786005777489055	2
+Propoxur	4-Methylbenzophenone	0.007928192648778276	2
+Thiobencarb	4-Methylbenzophenone	0.001364163714248915	3
+Isoprocarb	4-Methylbenzophenone	0.0002431872613026578	1
+Linuron	4-Methylbenzophenone	0.0098587377580896	3
+Metobromuron	4-Methylbenzophenone	0.01318363063567062	3
+Monolinuron	4-Methylbenzophenone	0.010580008009848983	3
+Pirimicarb	4-Methylbenzophenone	0.003078902073190011	2
+Benalaxyl	4-Methylbenzophenone	0.03436731446866057	5
+Boscalid	4-Methylbenzophenone	0.008394110491725145	1
+Myclobutanil	4-Methylbenzophenone	0.01363436973167736	6
+Oxadixyl	4-Methylbenzophenone	0.0020610186038353194	2
+Picoxystrobin	4-Methylbenzophenone	0.011174013722438276	5
+Terbumeton	4-Methylbenzophenone	0.3159398854040644	7
+Enilconazole	4-Methylbenzophenone	0.052959950174165306	5
+Acibenzolar-S-methyl	4-Methylbenzophenone	0.0016320011848117604	2
+Bupirimate	4-Methylbenzophenone	0.02513401812314624	5
+Buprofezin	4-Methylbenzophenone	0.0033367996063027694	2
+Carboxin	4-Methylbenzophenone	0.008703642638199748	2
+Ethofumesate	4-Methylbenzophenone	0.009870967110749751	2
+Fenamidone	4-Methylbenzophenone	0.06304990188039904	5
+Phenanthrene	2,4,6-Tribromophenol	0.005434303132218305	2
+Anthracene	2,4,6-Tribromophenol	0.005267937592972814	2
+para-Terphenyl	2,4,6-Tribromophenol	0.0024844343236960415	1
+2,3-Benzofluorene	2,4,6-Tribromophenol	0.001941547158051917	1
+Benzofluoranthene	2,4,6-Tribromophenol	0.002705950478047993	1
+Benzo(k)fluoranthene	2,4,6-Tribromophenol	0.0016871384761049332	1
+Dicofol	2,4,6-Tribromophenol	0.006053060462405348	4
+Benzophenone	2,4,6-Tribromophenol	0.0005367301626820615	1
+2,4,6-Tribromophenol	2,4,6-Tribromophenol	1.0	77
+2,6-Dichloro-4-nitroaniline	2,4,6-Tribromophenol	0.02412281237248291	5
+1-Methylphenanthrene	2,4,6-Tribromophenol	0.006013011427261713	1
+Triclosan	2,4,6-Tribromophenol	0.047667787376809996	15
+Enzacamene	2,4,6-Tribromophenol	0.00039496461398916066	1
+1,2,7,9-Tetrachlorodibenzofuran	2,4,6-Tribromophenol	0.01910441589108012	8
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,4,6-Tribromophenol	0.03148087251914163	14
+2,4,6-Trichlorobiphenyl	2,4,6-Tribromophenol	0.06248703615715576	7
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,4,6-Tribromophenol	0.0624287848329897	29
+Mirex	2,4,6-Tribromophenol	0.012651710377274248	6
+Pentachlorobenzene	2,4,6-Tribromophenol	0.11313608767565092	6
+Hexachlorobenzene	2,4,6-Tribromophenol	0.09917137953174263	6
+2,4'-Dichlorodiphenyldichloroethylene	2,4,6-Tribromophenol	0.02104454279757568	7
+2,4'-Dichlorodiphenyldichloroethane	2,4,6-Tribromophenol	0.0020568688649621625	1
+2,4'-Dichlorodiphenyltrichloroethane	2,4,6-Tribromophenol	0.040161401646893684	11
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,4,6-Tribromophenol	0.0055677150946531325	4
+2,4,4'-Trichlorobiphenyl	2,4,6-Tribromophenol	0.06750862263503107	7
+2,2',4,5,5'-Pentachlorobiphenyl	2,4,6-Tribromophenol	0.02893330624671981	7
+2,3',4,4',5-Pentachlorobiphenyl	2,4,6-Tribromophenol	0.031697461587076224	5
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,4,6-Tribromophenol	0.03250273639637616	10
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,4,6-Tribromophenol	0.20337813822351672	19
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,4,6-Tribromophenol	0.04188242300260232	16
+2,2',5,5'-Tetrachlorobiphenyl	2,4,6-Tribromophenol	0.02751283652196366	8
+2,3',4,6-Tetrachlorobiphenyl	2,4,6-Tribromophenol	0.03715096409552081	9
+2,3',5',6-Tetrachlorobiphenyl	2,4,6-Tribromophenol	0.032758698621583586	6
+2,2',3,4',5-Pentachlorobiphenyl	2,4,6-Tribromophenol	0.029945251391413304	9
+2,3,3',4,5-Pentachlorobiphenyl	2,4,6-Tribromophenol	0.03141567160663717	6
+3,3',4,5,5'-Pentachlorobiphenyl	2,4,6-Tribromophenol	0.037205613908455726	5
+2,3',4,4',5',6-Hexachlorobiphenyl	2,4,6-Tribromophenol	0.038805255186813686	11
+2,3,3',4,5,6-Hexachlorobiphenyl	2,4,6-Tribromophenol	0.03455494670089082	10
+2,3,3',4',5',6-Hexachlorobiphenyl	2,4,6-Tribromophenol	0.037431839677346625	10
+2,3,3',4',5,6-Hexachlorobiphenyl	2,4,6-Tribromophenol	0.02998264018544258	9
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,4,6-Tribromophenol	0.0398332830070199	13
+cis-Prallethrin	2,4,6-Tribromophenol	0.006040901555197779	6
+trans-Prallethrin	2,4,6-Tribromophenol	0.0038902884646833144	2
+trans-Resmethrin	2,4,6-Tribromophenol	0.0645295939337865	11
+cis-Phenothrin	2,4,6-Tribromophenol	0.0019672745927893226	2
+trans-Phenothrin	2,4,6-Tribromophenol	0.0006421646542760489	2
+Chlorpyrifos oxon	2,4,6-Tribromophenol	0.02222980411740443	9
+cis-Allethrin	2,4,6-Tribromophenol	0.0018517432926059398	3
+trans-Allethrin	2,4,6-Tribromophenol	0.0010749512368904385	2
+trans-Cypermethrin_isomer1	2,4,6-Tribromophenol	0.0016225950688379372	1
+cis-Cypermethrin_isomer2	2,4,6-Tribromophenol	0.0004525991234747953	1
+trans-Cypermethrin_isomer2	2,4,6-Tribromophenol	0.0019356714827925801	3
+cis-Cyfluthrin_isomer2	2,4,6-Tribromophenol	0.0007538435822843642	1
+trans-Cyfluthrin_Isomer2	2,4,6-Tribromophenol	0.0003460628759717886	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,4,6-Tribromophenol	0.0010331134229019897	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,4,6-Tribromophenol	0.004526226422486214	8
+Estragole	2,4,6-Tribromophenol	0.007652663038239494	1
+Coumarin	2,4,6-Tribromophenol	0.0022132099386291434	1
+Limonene	2,4,6-Tribromophenol	0.0005098374779564526	1
+Safrole	2,4,6-Tribromophenol	0.008002659507285176	1
+Iprovalicarb isomer 2	2,4,6-Tribromophenol	0.2855556607075043	6
+Thiobencarb	2,4,6-Tribromophenol	0.00013844181553947203	1
+Isoprocarb	2,4,6-Tribromophenol	0.0007536088454168457	1
+Linuron	2,4,6-Tribromophenol	0.0030145134913660016	4
+Metobromuron	2,4,6-Tribromophenol	0.00343497390741371	3
+Monolinuron	2,4,6-Tribromophenol	0.001543096953656982	2
+Boscalid	2,4,6-Tribromophenol	0.0006277168551256998	1
+Myclobutanil	2,4,6-Tribromophenol	0.0018187639829627521	1
+Rotenone	2,4,6-Tribromophenol	0.010209596812650898	3
+Acibenzolar-S-methyl	2,4,6-Tribromophenol	0.001036705587909716	1
+Bupirimate	2,4,6-Tribromophenol	0.04942958580494405	3
+Ethofumesate	2,4,6-Tribromophenol	0.040875113166139176	3
+Fenamidone	2,4,6-Tribromophenol	0.006318930777064041	3
+Perylene	2,6-Dichloro-4-nitroaniline	0.06076643210788908	4
+Phenanthrene	2,6-Dichloro-4-nitroaniline	0.09388409497296325	4
+Anthracene	2,6-Dichloro-4-nitroaniline	0.08760997033708308	4
+Acenaphthene	2,6-Dichloro-4-nitroaniline	0.013014740414810546	3
+Fluoranthene	2,6-Dichloro-4-nitroaniline	0.0410821589832268	3
+Pyrene	2,6-Dichloro-4-nitroaniline	0.03115003702575934	1
+para-Terphenyl	2,6-Dichloro-4-nitroaniline	0.15446725244990617	5
+Benzo[b]naphtho[2,1-d]thiophene	2,6-Dichloro-4-nitroaniline	0.04476812451497182	4
+2,3-Benzofluorene	2,6-Dichloro-4-nitroaniline	0.013876198720362354	5
+Benzofluoranthene	2,6-Dichloro-4-nitroaniline	0.12291993657993028	4
+Benzo(k)fluoranthene	2,6-Dichloro-4-nitroaniline	0.08558540190476768	4
+Indeno[1,2,3-cd]pyrene	2,6-Dichloro-4-nitroaniline	0.03229597615496397	1
+Dibenzanthracene	2,6-Dichloro-4-nitroaniline	0.11154214378189962	3
+Benzophenone	2,6-Dichloro-4-nitroaniline	0.05509629872442465	5
+4-Methylbenzophenone	2,6-Dichloro-4-nitroaniline	0.014660575500140854	6
+2,4,6-Tribromophenol	2,6-Dichloro-4-nitroaniline	0.02412281237248291	5
+2,6-Dichloro-4-nitroaniline	2,6-Dichloro-4-nitroaniline	1.0	72
+1-Methylphenanthrene	2,6-Dichloro-4-nitroaniline	0.0290243954916633	6
+Triclosan	2,6-Dichloro-4-nitroaniline	0.01790562396030412	11
+Drometrizole	2,6-Dichloro-4-nitroaniline	0.12602240741034332	6
+Enzacamene	2,6-Dichloro-4-nitroaniline	0.07683501991304836	12
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	2,6-Dichloro-4-nitroaniline	0.012866669200786171	2
+Octrizole	2,6-Dichloro-4-nitroaniline	0.0725641546530728	1
+1,2,7,9-Tetrachlorodibenzofuran	2,6-Dichloro-4-nitroaniline	0.036765675142189216	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.03330260743490066	10
+2,4,6-Trichlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.014581555423662922	9
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.022823375758812853	8
+Mirex	2,6-Dichloro-4-nitroaniline	0.0083171818168992	2
+beta-Hexachlorocyclohexane	2,6-Dichloro-4-nitroaniline	0.0002556045344442958	2
+Pentachlorobenzene	2,6-Dichloro-4-nitroaniline	0.022020249702455436	10
+Hexachlorobenzene	2,6-Dichloro-4-nitroaniline	0.006174753827283636	6
+2,4'-Dichlorodiphenyldichloroethylene	2,6-Dichloro-4-nitroaniline	0.003990511136093737	5
+2,4'-Dichlorodiphenyldichloroethane	2,6-Dichloro-4-nitroaniline	0.019152869609908835	3
+2,4'-Dichlorodiphenyltrichloroethane	2,6-Dichloro-4-nitroaniline	0.028892270519706133	11
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,6-Dichloro-4-nitroaniline	0.01567168166409329	6
+2,4,4'-Trichlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.01052221378584088	7
+2,2',4,5,5'-Pentachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.011217216485359121	7
+2,3',4,4',5-Pentachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.005424653616812808	5
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.01599927524589099	8
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.062487592063926845	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.02826512654930173	9
+2,2',5,5'-Tetrachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.01033772279883704	8
+2,3',4,6-Tetrachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.004733709428191487	7
+2,3',5',6-Tetrachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.0030732405527375555	4
+2,2',3,4',5-Pentachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.016783181890613428	7
+2,3,3',4,5-Pentachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.004003950033761881	4
+3,3',4,5,5'-Pentachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.00453209705755011	4
+2,3',4,4',5',6-Hexachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.007305380531072601	6
+2,3,3',4,5,6-Hexachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.01773219055243733	11
+2,3,3',4',5',6-Hexachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.007153559929764287	6
+2,3,3',4',5,6-Hexachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.006031103781943743	4
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,6-Dichloro-4-nitroaniline	0.020556135862225575	9
+cis-Prallethrin	2,6-Dichloro-4-nitroaniline	0.004461017980772748	2
+trans-Prallethrin	2,6-Dichloro-4-nitroaniline	0.0015897128827452962	1
+trans-Resmethrin	2,6-Dichloro-4-nitroaniline	0.0007985905428104143	3
+cis-Tetramethrin	2,6-Dichloro-4-nitroaniline	0.0031969599056281615	3
+cis-Phenothrin	2,6-Dichloro-4-nitroaniline	0.0030324631677645284	5
+trans-Phenothrin	2,6-Dichloro-4-nitroaniline	0.0009598498039847676	3
+Deltamethrin	2,6-Dichloro-4-nitroaniline	0.005331660351007394	3
+Chlorpyrifos oxon	2,6-Dichloro-4-nitroaniline	0.17119253502039386	17
+cis-Allethrin	2,6-Dichloro-4-nitroaniline	0.0012846629246096892	3
+trans-Allethrin	2,6-Dichloro-4-nitroaniline	0.0032895192632849475	4
+cis-Cypermethrin_isomer2	2,6-Dichloro-4-nitroaniline	0.002355761599899925	3
+trans-Cypermethrin_isomer2	2,6-Dichloro-4-nitroaniline	0.01115655896991165	6
+cis-Cyfluthrin_isomer1	2,6-Dichloro-4-nitroaniline	0.0032599270227408597	4
+trans-Cyfluthrin_isomer1	2,6-Dichloro-4-nitroaniline	0.0005722914499201111	1
+cis-Cyfluthrin_isomer2	2,6-Dichloro-4-nitroaniline	0.0011056218380623164	1
+trans-Cyfluthrin_Isomer2	2,6-Dichloro-4-nitroaniline	0.00125202945793276	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,6-Dichloro-4-nitroaniline	0.0076627523356734	9
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,6-Dichloro-4-nitroaniline	0.0065954876485367535	10
+Estragole	2,6-Dichloro-4-nitroaniline	0.05540582767889905	10
+Benzyl benzoate	2,6-Dichloro-4-nitroaniline	0.04314064798796677	4
+Benzyl cinnamate	2,6-Dichloro-4-nitroaniline	0.1105082116018659	6
+Benzyl salicylate	2,6-Dichloro-4-nitroaniline	0.0009800317872075259	1
+Camphor	2,6-Dichloro-4-nitroaniline	0.08172251636293043	5
+Eucalyptol	2,6-Dichloro-4-nitroaniline	0.09465765321002464	8
+Coumarin	2,6-Dichloro-4-nitroaniline	0.34542929919277615	3
+Limonene	2,6-Dichloro-4-nitroaniline	0.05588256379251382	7
+Isomethyl-alpha-ionone	2,6-Dichloro-4-nitroaniline	0.07992764582706312	4
+delta-Iraldeine	2,6-Dichloro-4-nitroaniline	0.050744863993523334	8
+Safrole	2,6-Dichloro-4-nitroaniline	0.27781610677984525	9
+Cashmeran	2,6-Dichloro-4-nitroaniline	0.05052257158133107	9
+Celestolide	2,6-Dichloro-4-nitroaniline	0.038314934985391444	7
+Phantolide	2,6-Dichloro-4-nitroaniline	0.020681133172007583	6
+Iprovalicarb isomer 2	2,6-Dichloro-4-nitroaniline	0.0004059032086177284	1
+Propham	2,6-Dichloro-4-nitroaniline	0.002897699502998529	1
+Propoxur	2,6-Dichloro-4-nitroaniline	0.10524025428157635	3
+Isoprocarb	2,6-Dichloro-4-nitroaniline	0.02172702730312946	2
+Linuron	2,6-Dichloro-4-nitroaniline	0.015688697116478374	19
+Metobromuron	2,6-Dichloro-4-nitroaniline	0.02286462409388302	8
+Monolinuron	2,6-Dichloro-4-nitroaniline	0.015512166176950499	7
+Pirimicarb	2,6-Dichloro-4-nitroaniline	0.008645399658938355	2
+Benalaxyl	2,6-Dichloro-4-nitroaniline	0.0027275292811651157	1
+Boscalid	2,6-Dichloro-4-nitroaniline	0.00389291351811689	2
+Myclobutanil	2,6-Dichloro-4-nitroaniline	0.09449641128887559	8
+Oxadixyl	2,6-Dichloro-4-nitroaniline	0.004584953765445794	4
+Picoxystrobin	2,6-Dichloro-4-nitroaniline	0.00882075609758709	2
+Terbumeton	2,6-Dichloro-4-nitroaniline	0.0946845790285612	5
+Rotenone	2,6-Dichloro-4-nitroaniline	0.000583509299150419	2
+Enilconazole	2,6-Dichloro-4-nitroaniline	0.02290300093473022	7
+Acibenzolar-S-methyl	2,6-Dichloro-4-nitroaniline	0.004570661510158922	4
+Bupirimate	2,6-Dichloro-4-nitroaniline	0.004067451192005054	1
+Buprofezin	2,6-Dichloro-4-nitroaniline	0.04065283493039296	5
+Carboxin	2,6-Dichloro-4-nitroaniline	0.0006060760445635622	1
+Ethofumesate	2,6-Dichloro-4-nitroaniline	0.01504617664864533	2
+Fenamidone	2,6-Dichloro-4-nitroaniline	0.07368259593632372	6
+Perylene	1-Methylphenanthrene	0.42348807105444636	7
+Phenanthrene	1-Methylphenanthrene	0.5603780388487376	7
+Anthracene	1-Methylphenanthrene	0.5484140145428711	8
+Acenaphthene	1-Methylphenanthrene	0.889098370995103	5
+Fluoranthene	1-Methylphenanthrene	0.6446462926865443	6
+Pyrene	1-Methylphenanthrene	0.6724992141189909	5
+para-Terphenyl	1-Methylphenanthrene	0.6392666470634912	10
+Benzo[b]naphtho[2,1-d]thiophene	1-Methylphenanthrene	0.43573848613457056	2
+2,3-Benzofluorene	1-Methylphenanthrene	0.9275180790381419	12
+Benzofluoranthene	1-Methylphenanthrene	0.284995478638318	7
+Benzo(k)fluoranthene	1-Methylphenanthrene	0.4209085902536986	8
+Indeno[1,2,3-cd]pyrene	1-Methylphenanthrene	0.4342045019854072	5
+Dibenzanthracene	1-Methylphenanthrene	0.3572339007844688	7
+Dicofol	1-Methylphenanthrene	0.018168556173317838	1
+Benzophenone	1-Methylphenanthrene	0.38954668244622775	6
+4-Methylbenzophenone	1-Methylphenanthrene	0.030364249497011647	5
+2,4,6-Tribromophenol	1-Methylphenanthrene	0.006013011427261713	1
+2,6-Dichloro-4-nitroaniline	1-Methylphenanthrene	0.0290243954916633	6
+1-Methylphenanthrene	1-Methylphenanthrene	1.0	24
+Triclosan	1-Methylphenanthrene	0.014843747734739749	1
+Drometrizole	1-Methylphenanthrene	0.26390288162727416	6
+Enzacamene	1-Methylphenanthrene	0.026878137847644805	11
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	1-Methylphenanthrene	0.0003409680849850768	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	1-Methylphenanthrene	0.008967981474030792	4
+2,4,6-Trichlorobiphenyl	1-Methylphenanthrene	0.00016033290661964788	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	1-Methylphenanthrene	0.005224875080364094	3
+beta-Hexachlorocyclohexane	1-Methylphenanthrene	0.001508414402642315	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	1-Methylphenanthrene	0.005216954161961447	2
+Lindane	1-Methylphenanthrene	0.005382168041512767	2
+delta-Hexachlorocyclohexane	1-Methylphenanthrene	0.0052346085183978585	2
+epsilon-Hexachlorocyclohexane	1-Methylphenanthrene	0.005478829742613136	2
+Pentachlorobenzene	1-Methylphenanthrene	0.1153605290875779	4
+Hexachlorobenzene	1-Methylphenanthrene	0.018908393296703227	3
+2,4'-Dichlorodiphenyldichloroethane	1-Methylphenanthrene	0.0029878989261543937	2
+2,4'-Dichlorodiphenyltrichloroethane	1-Methylphenanthrene	0.0040853308091263075	4
+2,2',4,5,5'-Pentachlorobiphenyl	1-Methylphenanthrene	0.001585284730654934	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	1-Methylphenanthrene	0.002017911404215749	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	1-Methylphenanthrene	0.028771168011141067	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	1-Methylphenanthrene	0.005745346303961563	4
+2,2',5,5'-Tetrachlorobiphenyl	1-Methylphenanthrene	0.0006877083296611498	2
+2,2',3,4',5-Pentachlorobiphenyl	1-Methylphenanthrene	0.0019410235577816527	2
+2,3',4,4',5',6-Hexachlorobiphenyl	1-Methylphenanthrene	0.0008172762830613271	1
+2,3,3',4,5,6-Hexachlorobiphenyl	1-Methylphenanthrene	0.0008405832510296263	3
+2,3,3',4',5',6-Hexachlorobiphenyl	1-Methylphenanthrene	0.0006297360500837462	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	1-Methylphenanthrene	0.0013610782490463354	2
+cis-Prallethrin	1-Methylphenanthrene	0.0006418251294077127	2
+trans-Prallethrin	1-Methylphenanthrene	0.0017326791633513713	2
+cis-Resmethrin	1-Methylphenanthrene	0.0001384855763705372	1
+trans-Resmethrin	1-Methylphenanthrene	0.00013116474367623704	1
+Fenpropathrin	1-Methylphenanthrene	0.002812335514633889	1
+Chlorpyrifos oxon	1-Methylphenanthrene	0.005389582597670585	6
+Transfluthrin	1-Methylphenanthrene	0.04765999796249942	3
+trans-Allethrin	1-Methylphenanthrene	0.00047940964671800524	1
+cis-Cyfluthrin_isomer2	1-Methylphenanthrene	0.0044829556775236225	2
+trans-Cyfluthrin_Isomer2	1-Methylphenanthrene	0.000210299304749085	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	1-Methylphenanthrene	0.13999589515766786	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	1-Methylphenanthrene	0.24240399668235427	4
+Estragole	1-Methylphenanthrene	0.6039565614236004	8
+Benzyl benzoate	1-Methylphenanthrene	0.00023952310072943773	1
+Camphor	1-Methylphenanthrene	0.0005664624766282621	1
+Eucalyptol	1-Methylphenanthrene	0.013016664259561387	5
+Coumarin	1-Methylphenanthrene	0.05282965550189521	2
+Limonene	1-Methylphenanthrene	0.016185528682241962	6
+Isomethyl-alpha-ionone	1-Methylphenanthrene	0.001074067705971129	2
+delta-Iraldeine	1-Methylphenanthrene	0.008772610108348941	7
+Safrole	1-Methylphenanthrene	0.28857714964988884	8
+Cashmeran	1-Methylphenanthrene	0.006806100888599047	8
+Celestolide	1-Methylphenanthrene	0.00014029804856139052	1
+Propham	1-Methylphenanthrene	0.010147180127301272	2
+Propoxur	1-Methylphenanthrene	0.0012438414274785023	2
+Isoprocarb	1-Methylphenanthrene	0.01841129888070921	3
+Linuron	1-Methylphenanthrene	0.00218881657837205	2
+Metobromuron	1-Methylphenanthrene	7.622711136902015e-05	1
+Monolinuron	1-Methylphenanthrene	0.001041810100763989	3
+Myclobutanil	1-Methylphenanthrene	0.0012353728502870435	4
+Oxadixyl	1-Methylphenanthrene	0.0015891780559058116	2
+Terbumeton	1-Methylphenanthrene	0.0020835684673449163	3
+Rotenone	1-Methylphenanthrene	0.00021309104067321281	1
+Enilconazole	1-Methylphenanthrene	0.0005209844179711861	1
+Acibenzolar-S-methyl	1-Methylphenanthrene	0.006098771769399388	6
+Bupirimate	1-Methylphenanthrene	0.0010899262431745616	2
+Buprofezin	1-Methylphenanthrene	0.0011725563522778407	2
+Carboxin	1-Methylphenanthrene	0.0005445103697426082	1
+Fenamidone	1-Methylphenanthrene	0.008442291915136306	5
+Perylene	Triclosan	0.029360869411532375	4
+Phenanthrene	Triclosan	0.007388780812428837	2
+Anthracene	Triclosan	0.007482229431345021	3
+Acenaphthene	Triclosan	0.015936543674940733	1
+Fluoranthene	Triclosan	0.012831684434256647	3
+Pyrene	Triclosan	0.012686953859102023	3
+para-Terphenyl	Triclosan	0.028873608412649115	3
+Benzo[b]naphtho[2,1-d]thiophene	Triclosan	0.06228314259062614	5
+2,3-Benzofluorene	Triclosan	0.017269464451389167	1
+Benzofluoranthene	Triclosan	0.06231376188078434	3
+Benzo(k)fluoranthene	Triclosan	0.04132238287893364	4
+Indeno[1,2,3-cd]pyrene	Triclosan	0.06271486143353752	4
+Dibenzanthracene	Triclosan	0.10545287142802563	3
+Benzophenone	Triclosan	0.009507644986718113	2
+4-Methylbenzophenone	Triclosan	0.0025236827882971526	3
+2,4,6-Tribromophenol	Triclosan	0.047667787376809996	15
+2,6-Dichloro-4-nitroaniline	Triclosan	0.01790562396030412	11
+1-Methylphenanthrene	Triclosan	0.014843747734739749	1
+Triclosan	Triclosan	1.0	87
+Drometrizole	Triclosan	0.07203156472233149	4
+Enzacamene	Triclosan	0.010163773570467705	5
+1,2,7,9-Tetrachlorodibenzofuran	Triclosan	0.1002254225193112	12
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Triclosan	0.42163487401436744	17
+2,4,6-Trichlorobiphenyl	Triclosan	0.6750703994360139	23
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Triclosan	0.26216043871549816	18
+Mirex	Triclosan	0.003932295579786858	6
+beta-Hexachlorocyclohexane	Triclosan	0.01032077360344524	6
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Triclosan	0.014083776360481066	7
+Lindane	Triclosan	0.01946425487069147	6
+delta-Hexachlorocyclohexane	Triclosan	0.013039728450851867	6
+epsilon-Hexachlorocyclohexane	Triclosan	0.014946281023738966	7
+Pentachlorobenzene	Triclosan	0.38170638756638264	18
+Hexachlorobenzene	Triclosan	0.4059406377086149	16
+2,4'-Dichlorodiphenyldichloroethylene	Triclosan	0.66509105228917	20
+2,4'-Dichlorodiphenyldichloroethane	Triclosan	0.02296479361400601	9
+2,4'-Dichlorodiphenyltrichloroethane	Triclosan	0.026975510091340707	15
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Triclosan	0.13757815486494962	18
+2,4,4'-Trichlorobiphenyl	Triclosan	0.652130877515409	21
+2,2',4,5,5'-Pentachlorobiphenyl	Triclosan	0.6509433010582998	23
+2,3',4,4',5-Pentachlorobiphenyl	Triclosan	0.6076991489213786	19
+2,2',3,4,4',5'-Hexachlorobiphenyl	Triclosan	0.5714764780927583	21
+2,2',4,4',5,5'-Hexachlorobiphenyl	Triclosan	0.015465395953026848	21
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Triclosan	0.4611869659901674	18
+2,2',5,5'-Tetrachlorobiphenyl	Triclosan	0.691269802377358	21
+2,3',4,6-Tetrachlorobiphenyl	Triclosan	0.6551069601027353	22
+2,3',5',6-Tetrachlorobiphenyl	Triclosan	0.6765734325084884	18
+2,2',3,4',5-Pentachlorobiphenyl	Triclosan	0.64831378873081	24
+2,3,3',4,5-Pentachlorobiphenyl	Triclosan	0.6043552036337142	20
+3,3',4,5,5'-Pentachlorobiphenyl	Triclosan	0.601697116202181	19
+2,3',4,4',5',6-Hexachlorobiphenyl	Triclosan	0.5402530979682878	21
+2,3,3',4,5,6-Hexachlorobiphenyl	Triclosan	0.5413857546174371	27
+2,3,3',4',5',6-Hexachlorobiphenyl	Triclosan	0.5364285255116091	24
+2,3,3',4',5,6-Hexachlorobiphenyl	Triclosan	0.5370031716550774	15
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Triclosan	0.4191037457257604	20
+cis-Prallethrin	Triclosan	0.08206269848971805	18
+trans-Prallethrin	Triclosan	0.00842200878160695	8
+cis-Resmethrin	Triclosan	0.0006418263323652308	2
+trans-Resmethrin	Triclosan	0.02998443430167005	10
+cis-Tetramethrin	Triclosan	0.002845154882100489	5
+trans-Tetramethrin	Triclosan	0.0019004344500690158	3
+Bifenthrin	Triclosan	0.15794394812112023	10
+Fenpropathrin	Triclosan	0.04206330038197992	4
+cis-Phenothrin	Triclosan	0.006756608132734805	8
+trans-Phenothrin	Triclosan	0.0048736519087776015	7
+cis-Cyphenothrin	Triclosan	0.0022508414469049796	3
+cis-Fenvalerate	Triclosan	0.003603187803024439	1
+trans-Fenvalerate	Triclosan	0.0036880343120220442	1
+Deltamethrin	Triclosan	0.0001380009944460649	1
+Chlorpyrifos oxon	Triclosan	0.09896754687631505	25
+Tefluthrin	Triclosan	0.01868576227399019	2
+Transfluthrin	Triclosan	0.039352490944969946	10
+cis-Permethrin	Triclosan	0.008639681889357124	6
+trans-Permethrin	Triclosan	0.009746719024092717	7
+cis-Allethrin	Triclosan	0.02311927531981805	16
+trans-Allethrin	Triclosan	0.012244440069829188	12
+cis-Cypermethrin_isomer1	Triclosan	0.014286808937016341	9
+trans-Cypermethrin_isomer1	Triclosan	0.00204537562868541	3
+cis-Cypermethrin_isomer2	Triclosan	0.008882494285785667	6
+trans-Cypermethrin_isomer2	Triclosan	0.02561992485324013	11
+cis-Cyfluthrin_isomer1	Triclosan	0.0708914666495079	7
+trans-Cyfluthrin_isomer1	Triclosan	0.07645517083591466	8
+cis-Cyfluthrin_isomer2	Triclosan	0.00016856818152649955	1
+trans-Cyfluthrin_Isomer2	Triclosan	0.002993307844591993	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Triclosan	0.07056173720850335	17
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Triclosan	0.06657999437666465	19
+Estragole	Triclosan	0.0607080317891578	2
+Benzyl cinnamate	Triclosan	0.0017936085201419464	2
+Benzyl salicylate	Triclosan	0.00020473858297044326	1
+Camphor	Triclosan	0.003302259113583476	1
+Eucalyptol	Triclosan	0.00945206204023371	1
+Limonene	Triclosan	0.002516406177492762	1
+Safrole	Triclosan	0.01649949498733437	5
+Cashmeran	Triclosan	0.020158179380140116	1
+Iprovalicarb isomer 2	Triclosan	0.126870866956668	8
+Propham	Triclosan	0.0010512419946371707	1
+Thiobencarb	Triclosan	0.012075854912623788	4
+Isoprocarb	Triclosan	0.038366885936451996	4
+Linuron	Triclosan	0.0589305229070079	24
+Metobromuron	Triclosan	0.025125070914837	11
+Monolinuron	Triclosan	0.03249603248231046	11
+Pirimicarb	Triclosan	0.0050301528187423625	2
+Benalaxyl	Triclosan	0.002517368280237758	3
+Benzoximate	Triclosan	0.013871445089488586	5
+Boscalid	Triclosan	0.16942009406996802	10
+Butafenacil	Triclosan	0.05659431075174911	2
+Myclobutanil	Triclosan	0.01313117444690353	7
+Oxadixyl	Triclosan	0.07454204554768966	7
+Picoxystrobin	Triclosan	0.0035452014917462414	5
+Terbumeton	Triclosan	0.010891382336672403	2
+Rotenone	Triclosan	0.005804258960791783	5
+Enilconazole	Triclosan	0.019167716280827182	13
+Acibenzolar-S-methyl	Triclosan	0.0003917830308259068	2
+Bupirimate	Triclosan	0.007645076092678377	6
+Buprofezin	Triclosan	0.002883319018340263	7
+Carboxin	Triclosan	0.02158480576043328	3
+Ethofumesate	Triclosan	0.017624773431759708	11
+Fenamidone	Triclosan	0.00699968309054316	7
+Perylene	Drometrizole	0.0587027706971795	2
+Phenanthrene	Drometrizole	0.11831191754167883	2
+Anthracene	Drometrizole	0.12415454330411622	3
+Acenaphthene	Drometrizole	0.2597995825237494	3
+Fluoranthene	Drometrizole	0.13850331271913843	2
+Pyrene	Drometrizole	0.15105839906914667	2
+para-Terphenyl	Drometrizole	0.1466619731487142	3
+Benzo[b]naphtho[2,1-d]thiophene	Drometrizole	0.15668373443725225	5
+2,3-Benzofluorene	Drometrizole	0.29540805564395334	3
+Benzofluoranthene	Drometrizole	0.03230572778875053	2
+Benzo(k)fluoranthene	Drometrizole	0.057791572617487706	2
+Indeno[1,2,3-cd]pyrene	Drometrizole	0.07736353705677543	2
+Dibenzanthracene	Drometrizole	0.04571787024608717	2
+Benzophenone	Drometrizole	0.17890101924399138	6
+4-Methylbenzophenone	Drometrizole	0.03176887107279285	5
+2,6-Dichloro-4-nitroaniline	Drometrizole	0.12602240741034332	6
+1-Methylphenanthrene	Drometrizole	0.26390288162727416	6
+Triclosan	Drometrizole	0.07203156472233149	4
+Drometrizole	Drometrizole	1.0	26
+Enzacamene	Drometrizole	0.2352616929372269	24
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Drometrizole	0.05909424747833238	5
+Octrizole	Drometrizole	0.3469733804738218	2
+1,2,7,9-Tetrachlorodibenzofuran	Drometrizole	0.0133858227844745	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Drometrizole	0.04809633269986235	3
+2,4,6-Trichlorobiphenyl	Drometrizole	0.0832946644839394	4
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Drometrizole	0.031694023648678724	2
+beta-Hexachlorocyclohexane	Drometrizole	0.014224101635613001	7
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Drometrizole	0.034047274527920855	9
+Lindane	Drometrizole	0.04322552506503204	9
+delta-Hexachlorocyclohexane	Drometrizole	0.03690737022884391	8
+epsilon-Hexachlorocyclohexane	Drometrizole	0.03840233924294431	8
+Pentachlorobenzene	Drometrizole	0.09942697260104597	4
+Hexachlorobenzene	Drometrizole	0.057369479266195234	2
+2,4'-Dichlorodiphenyldichloroethylene	Drometrizole	0.07084936314917084	2
+2,4'-Dichlorodiphenyldichloroethane	Drometrizole	0.00039364465444558487	1
+2,4'-Dichlorodiphenyltrichloroethane	Drometrizole	0.003052631663832501	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Drometrizole	0.020819732869084385	2
+2,4,4'-Trichlorobiphenyl	Drometrizole	0.08082282185792063	2
+2,2',4,5,5'-Pentachlorobiphenyl	Drometrizole	0.061408261530107734	2
+2,3',4,4',5-Pentachlorobiphenyl	Drometrizole	0.05647771789169492	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Drometrizole	0.05518986815396287	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Drometrizole	0.01581018989307706	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Drometrizole	0.05418773078955093	3
+2,2',5,5'-Tetrachlorobiphenyl	Drometrizole	0.0632724978319471	3
+2,3',4,6-Tetrachlorobiphenyl	Drometrizole	0.06863772616315628	2
+2,3',5',6-Tetrachlorobiphenyl	Drometrizole	0.06506945153043436	2
+2,2',3,4',5-Pentachlorobiphenyl	Drometrizole	0.060289976526990974	2
+2,3,3',4,5-Pentachlorobiphenyl	Drometrizole	0.053964321148437924	1
+3,3',4,5,5'-Pentachlorobiphenyl	Drometrizole	0.05340306548582882	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Drometrizole	0.04782412362163693	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Drometrizole	0.050479888903136955	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Drometrizole	0.045891009391288075	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Drometrizole	0.04655861858270799	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Drometrizole	0.03910805772935609	2
+cis-Prallethrin	Drometrizole	0.0028165959921245282	1
+trans-Prallethrin	Drometrizole	0.0037673795631440175	4
+cis-Resmethrin	Drometrizole	0.0004111783980151461	1
+trans-Resmethrin	Drometrizole	0.00045071658769133303	1
+cis-Tetramethrin	Drometrizole	0.0005103694433598911	1
+Fenpropathrin	Drometrizole	0.01378204246917019	5
+trans-Phenothrin	Drometrizole	0.0003376746118528007	1
+cis-Cyphenothrin	Drometrizole	0.00024123044276689822	1
+cis-Fenvalerate	Drometrizole	0.0013351869620320325	1
+Deltamethrin	Drometrizole	0.03447945559235171	7
+Chlorpyrifos oxon	Drometrizole	0.010908648661490668	9
+Transfluthrin	Drometrizole	0.008756382643367215	5
+cis-Permethrin	Drometrizole	0.001100478925201056	1
+trans-Permethrin	Drometrizole	0.0009006881358405367	1
+cis-Allethrin	Drometrizole	0.00041350468992789463	1
+trans-Allethrin	Drometrizole	0.010598083206049025	4
+cis-Cypermethrin_isomer1	Drometrizole	0.006031783016351417	3
+cis-Cypermethrin_isomer2	Drometrizole	0.016220152031864242	5
+trans-Cypermethrin_isomer2	Drometrizole	0.03348039826387395	10
+cis-Cyfluthrin_isomer1	Drometrizole	0.004307382911419934	2
+trans-Cyfluthrin_isomer1	Drometrizole	0.00534888554573295	2
+cis-Cyfluthrin_isomer2	Drometrizole	0.0069299307652387464	4
+trans-Cyfluthrin_Isomer2	Drometrizole	0.00833499984873347	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Drometrizole	0.024241921238725754	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Drometrizole	0.02545320781084804	4
+Estragole	Drometrizole	0.5038740221337515	10
+Benzyl benzoate	Drometrizole	0.0253813652570225	6
+Benzyl cinnamate	Drometrizole	0.09235215964851441	10
+Benzyl salicylate	Drometrizole	0.00042089983974289634	1
+Camphor	Drometrizole	0.6322507697195877	8
+Eucalyptol	Drometrizole	0.15933336428404382	10
+Coumarin	Drometrizole	0.3319669609845781	3
+Limonene	Drometrizole	0.4002907724415139	8
+Isomethyl-alpha-ionone	Drometrizole	0.32153815297355554	7
+delta-Iraldeine	Drometrizole	0.057515537146320905	7
+Safrole	Drometrizole	0.3200389815263925	12
+Cashmeran	Drometrizole	0.19085097246014968	12
+Celestolide	Drometrizole	0.17481858806491257	8
+Phantolide	Drometrizole	0.13702213614908568	6
+Propham	Drometrizole	0.014552613191127304	2
+Propoxur	Drometrizole	0.13150596792001693	4
+Thiobencarb	Drometrizole	0.09855073778488946	3
+Isoprocarb	Drometrizole	0.06361265630244999	5
+Linuron	Drometrizole	0.03690883046106556	12
+Metobromuron	Drometrizole	0.02895252294883865	3
+Monolinuron	Drometrizole	0.0117486240344846	5
+Pirimicarb	Drometrizole	0.03422398201594821	2
+Benalaxyl	Drometrizole	0.020226895623845446	5
+Benzoximate	Drometrizole	0.008662831766228314	3
+Boscalid	Drometrizole	0.006347655923617255	2
+Myclobutanil	Drometrizole	0.03568662039977754	10
+Oxadixyl	Drometrizole	0.048084230366012455	10
+Picoxystrobin	Drometrizole	0.005443962376951828	2
+Piperonyl butoxide	Drometrizole	0.00247405794721349	1
+Terbumeton	Drometrizole	0.27832731586409665	9
+Enilconazole	Drometrizole	0.019235631024311937	6
+Acibenzolar-S-methyl	Drometrizole	0.0020305200104206887	2
+Bupirimate	Drometrizole	0.03389915256929906	5
+Buprofezin	Drometrizole	0.1830886276643104	11
+Carboxin	Drometrizole	0.021231669873993095	4
+Ethofumesate	Drometrizole	0.016982450075953583	4
+Fenamidone	Drometrizole	0.07019719341011542	9
+Perylene	Enzacamene	0.11863743194394825	7
+Phenanthrene	Enzacamene	0.039529811766389394	8
+Anthracene	Enzacamene	0.05166737998125577	10
+Acenaphthene	Enzacamene	0.012926415884834709	3
+Fluoranthene	Enzacamene	0.041892793280947555	7
+Pyrene	Enzacamene	0.04499275824755882	6
+para-Terphenyl	Enzacamene	0.09583339210772554	10
+Benzo[b]naphtho[2,1-d]thiophene	Enzacamene	0.04756007275389702	10
+2,3-Benzofluorene	Enzacamene	0.01669667866681345	7
+Benzofluoranthene	Enzacamene	0.17369020689826073	7
+Benzo(k)fluoranthene	Enzacamene	0.15683515070833326	9
+Indeno[1,2,3-cd]pyrene	Enzacamene	0.10148666422353657	6
+Dibenzanthracene	Enzacamene	0.09302288946209027	8
+Benzophenone	Enzacamene	0.070482855533577	16
+4-Methylbenzophenone	Enzacamene	0.14690028994046275	19
+2,4,6-Tribromophenol	Enzacamene	0.00039496461398916066	1
+2,6-Dichloro-4-nitroaniline	Enzacamene	0.07683501991304836	12
+1-Methylphenanthrene	Enzacamene	0.026878137847644805	11
+Triclosan	Enzacamene	0.010163773570467705	5
+Drometrizole	Enzacamene	0.2352616929372269	24
+Enzacamene	Enzacamene	1.0	116
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Enzacamene	0.2506660710532605	10
+Octrizole	Enzacamene	0.25732993755896255	5
+1,2,7,9-Tetrachlorodibenzofuran	Enzacamene	0.016833697666248065	5
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Enzacamene	0.02085558725952295	8
+2,4,6-Trichlorobiphenyl	Enzacamene	0.011528964610532913	6
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Enzacamene	0.006049747305763977	7
+beta-Hexachlorocyclohexane	Enzacamene	0.11978853715567502	40
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Enzacamene	0.15024774473848782	32
+Lindane	Enzacamene	0.15262829554946356	33
+delta-Hexachlorocyclohexane	Enzacamene	0.14976592357821436	31
+epsilon-Hexachlorocyclohexane	Enzacamene	0.15723815020604295	31
+Pentachlorobenzene	Enzacamene	0.025183608577693896	6
+Hexachlorobenzene	Enzacamene	0.029089269741988853	4
+2,4'-Dichlorodiphenyldichloroethylene	Enzacamene	0.005466879411748298	3
+2,4'-Dichlorodiphenyldichloroethane	Enzacamene	0.06986983777559728	18
+2,4'-Dichlorodiphenyltrichloroethane	Enzacamene	0.0001518984364842586	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Enzacamene	0.02474550869216622	6
+2,4,4'-Trichlorobiphenyl	Enzacamene	0.005357067496416479	3
+2,2',4,5,5'-Pentachlorobiphenyl	Enzacamene	0.015554305919919149	6
+2,3',4,4',5-Pentachlorobiphenyl	Enzacamene	0.003613744484590002	3
+2,2',3,4,4',5'-Hexachlorobiphenyl	Enzacamene	0.012637020064679401	6
+2,2',4,4',5,5'-Hexachlorobiphenyl	Enzacamene	0.04422247933369976	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Enzacamene	0.014277779359114933	8
+2,2',5,5'-Tetrachlorobiphenyl	Enzacamene	0.016915317111240488	6
+2,3',4,6-Tetrachlorobiphenyl	Enzacamene	0.007082691250462914	4
+2,3',5',6-Tetrachlorobiphenyl	Enzacamene	0.008747440913140433	4
+2,2',3,4',5-Pentachlorobiphenyl	Enzacamene	0.019066521423779192	6
+2,3,3',4,5-Pentachlorobiphenyl	Enzacamene	0.0040533363277023456	2
+3,3',4,5,5'-Pentachlorobiphenyl	Enzacamene	0.002888973334263251	2
+2,3',4,4',5',6-Hexachlorobiphenyl	Enzacamene	0.006594960515081105	5
+2,3,3',4,5,6-Hexachlorobiphenyl	Enzacamene	0.00674688573060795	7
+2,3,3',4',5',6-Hexachlorobiphenyl	Enzacamene	0.005783957498471588	5
+2,3,3',4',5,6-Hexachlorobiphenyl	Enzacamene	0.0009234429522880376	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Enzacamene	0.004636187423730531	5
+cis-Prallethrin	Enzacamene	0.0015585403131052067	2
+trans-Prallethrin	Enzacamene	0.005656988752585459	14
+cis-Resmethrin	Enzacamene	0.008791204656297544	6
+trans-Resmethrin	Enzacamene	0.0004756461086871554	1
+cis-Tetramethrin	Enzacamene	0.002983086065761608	5
+Fenpropathrin	Enzacamene	0.07986830623149327	17
+cis-Cyphenothrin	Enzacamene	0.0029103543094120142	7
+trans-Cyphenothrin	Enzacamene	0.0002949822111086648	1
+Flucythrinate_isomer2	Enzacamene	0.00018433732221987125	1
+cis-Fenvalerate	Enzacamene	0.00014643660574603133	1
+trans-Fenvalerate	Enzacamene	0.00040916301115583953	2
+Deltamethrin	Enzacamene	0.01337018362268018	20
+Chlorpyrifos oxon	Enzacamene	0.11786563620590947	24
+lambda-Cyhalothrin	Enzacamene	0.0006780390862420291	1
+Transfluthrin	Enzacamene	0.04937794245441153	10
+cis-Permethrin	Enzacamene	0.0002526167519650016	2
+trans-Permethrin	Enzacamene	0.00013223591796117636	1
+cis-Allethrin	Enzacamene	0.00048267622735147144	2
+trans-Allethrin	Enzacamene	0.000216313214990063	2
+cis-Cypermethrin_isomer1	Enzacamene	0.0017738125471512358	3
+trans-Cypermethrin_isomer1	Enzacamene	0.004840257320542227	5
+cis-Cypermethrin_isomer2	Enzacamene	0.0033371439937317604	7
+trans-Cypermethrin_isomer2	Enzacamene	0.011208738523363255	12
+cis-Cyfluthrin_isomer1	Enzacamene	0.001473027568298317	3
+trans-Cyfluthrin_isomer1	Enzacamene	0.0005202490737397495	3
+cis-Cyfluthrin_isomer2	Enzacamene	0.008981344433003491	10
+trans-Cyfluthrin_Isomer2	Enzacamene	0.011907368942191063	13
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Enzacamene	0.009550340054527822	8
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Enzacamene	0.003971484411813658	6
+Estragole	Enzacamene	0.17535858389750497	23
+Benzyl benzoate	Enzacamene	0.06640084948816362	15
+Benzyl cinnamate	Enzacamene	0.08847212248913404	26
+Benzyl salicylate	Enzacamene	0.05102550152613601	7
+Camphor	Enzacamene	0.2204344576968257	19
+Eucalyptol	Enzacamene	0.2576720702089164	27
+Coumarin	Enzacamene	0.11791424572959883	7
+Limonene	Enzacamene	0.24956013958993103	18
+Isomethyl-alpha-ionone	Enzacamene	0.4608850399327907	28
+delta-Iraldeine	Enzacamene	0.08786626422001198	27
+Safrole	Enzacamene	0.2018024010217051	22
+Cashmeran	Enzacamene	0.5786460730471003	56
+Celestolide	Enzacamene	0.35476271953388594	31
+Phantolide	Enzacamene	0.31738263450453064	31
+Propham	Enzacamene	0.12804981878578214	12
+Propoxur	Enzacamene	0.08593684773433127	7
+Thiobencarb	Enzacamene	0.028859639540963867	11
+Isoprocarb	Enzacamene	0.0728002259017943	10
+Linuron	Enzacamene	0.21456324448434813	50
+Metobromuron	Enzacamene	0.17155253084847463	23
+Monolinuron	Enzacamene	0.17814970864995014	27
+Pirimicarb	Enzacamene	0.06314741819852944	11
+Benalaxyl	Enzacamene	0.09622504755636599	16
+Benzoximate	Enzacamene	0.008546594936683046	4
+Boscalid	Enzacamene	0.013726519010270081	6
+Butafenacil	Enzacamene	0.0013760815030575198	1
+Myclobutanil	Enzacamene	0.20538469664160885	47
+Oxadixyl	Enzacamene	0.09836210723342978	27
+Picoxystrobin	Enzacamene	0.02857365016611664	15
+Piperonyl butoxide	Enzacamene	0.05780962407221181	10
+Terbumeton	Enzacamene	0.36964002028552556	31
+Rotenone	Enzacamene	0.004153900223612849	2
+Enilconazole	Enzacamene	0.0763820144841373	20
+Acibenzolar-S-methyl	Enzacamene	0.02833543062114457	11
+Bupirimate	Enzacamene	0.17065144056273399	31
+Buprofezin	Enzacamene	0.05200002008940655	23
+Carboxin	Enzacamene	0.028287493609696374	9
+Ethofumesate	Enzacamene	0.18675414784563574	15
+Fenamidone	Enzacamene	0.2398882344714446	20
+para-Terphenyl	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.25283539049035714	3
+Benzo[b]naphtho[2,1-d]thiophene	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.017976635724460503	2
+Dibenzanthracene	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.003535265504955126	1
+Dicofol	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0003037902867160324	2
+Benzophenone	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.004190971631322698	1
+4-Methylbenzophenone	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.454058261625239	3
+2,6-Dichloro-4-nitroaniline	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.012866669200786171	2
+1-Methylphenanthrene	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0003409680849850768	2
+Drometrizole	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.05909424747833238	5
+Enzacamene	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.2506660710532605	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	1.0	36
+Octrizole	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.14620936910886123	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.00033654877439574224	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0014870727025762592	2
+Lindane	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0015527783637499187	2
+delta-Hexachlorocyclohexane	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0015201606235277826	2
+epsilon-Hexachlorocyclohexane	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.001610382046682829	2
+Pentachlorobenzene	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0002981108778163548	1
+2,4'-Dichlorodiphenyldichloroethane	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.002232695944708923	4
+2,4'-Dichlorodiphenyltrichloroethane	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.00016227296501739415	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.006145335906713064	2
+trans-Prallethrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.00025281622414397725	2
+cis-Resmethrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.011728802879657243	13
+Bifenthrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0004969412759133775	3
+Fenpropathrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.05942885238910954	9
+cis-Cyphenothrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.035722235325053336	9
+trans-Cyphenothrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.018363661505585105	2
+Flucythrinate_isomer1	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.026637744126669815	10
+Flucythrinate_isomer2	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.02620190236946797	11
+cis-Fenvalerate	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.018390878431721304	12
+trans-Fenvalerate	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.016785122416432506	12
+Deltamethrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.01016310208160725	12
+Chlorpyrifos oxon	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	7.161414452677885e-05	1
+lambda-Cyhalothrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.01905890414395151	9
+Tefluthrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.009996365318416476	7
+Transfluthrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0013073670109344758	4
+cis-Permethrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0025584804069626803	2
+trans-Permethrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0034646646447205665	3
+trans-Allethrin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.007780749073308483	2
+cis-Cypermethrin_isomer1	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.00879351166374882	4
+trans-Cypermethrin_isomer1	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0002016845639238798	1
+cis-Cypermethrin_isomer2	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.014285864291250833	2
+trans-Cypermethrin_isomer2	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.015359771193126448	4
+cis-Cyfluthrin_isomer1	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.004098842958606397	3
+trans-Cyfluthrin_isomer1	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.004060755212972465	3
+cis-Cyfluthrin_isomer2	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.015477346049463481	9
+trans-Cyfluthrin_Isomer2	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.019284132054496375	11
+Estragole	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.1334221384771872	8
+Camphor	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.10218546988416104	6
+Eucalyptol	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.4829453567931205	6
+Limonene	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.15972656645779465	5
+Isomethyl-alpha-ionone	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.19959358647067046	7
+delta-Iraldeine	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.21704491482794938	4
+Safrole	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.011527889582838551	3
+Cashmeran	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.6408958967468743	9
+Celestolide	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.8877057276740841	8
+Phantolide	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.9071379443537972	6
+Propham	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.00043156817820983763	1
+Propoxur	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.021255204190202	2
+Isoprocarb	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.038172457800110665	5
+Linuron	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.00021742556087881725	1
+Pirimicarb	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.01398580030683267	1
+Boscalid	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.021704989487397273	5
+Myclobutanil	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.005991591231533233	5
+Oxadixyl	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0008811196129975992	3
+Picoxystrobin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.011956824385677385	7
+Piperonyl butoxide	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0009470408067295464	2
+Terbumeton	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.6577250366511905	8
+Rotenone	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.005933726911623588	2
+Bupirimate	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.03513807422649266	4
+Buprofezin	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.009394254135985929	8
+Fenamidone	2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	0.0229385340033579	6
+Benzo[b]naphtho[2,1-d]thiophene	Octrizole	0.12319755648890991	3
+Dibenzanthracene	Octrizole	0.0008870850189291518	1
+2,6-Dichloro-4-nitroaniline	Octrizole	0.0725641546530728	1
+Drometrizole	Octrizole	0.3469733804738218	2
+Enzacamene	Octrizole	0.25732993755896255	5
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Octrizole	0.14620936910886123	5
+Octrizole	Octrizole	1.0	15
+beta-Hexachlorocyclohexane	Octrizole	8.296029112196224e-05	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Octrizole	0.0026545975315780063	1
+Lindane	Octrizole	0.0027279798899342623	1
+delta-Hexachlorocyclohexane	Octrizole	0.002650057885232133	1
+epsilon-Hexachlorocyclohexane	Octrizole	0.0028334956869944337	1
+2,4'-Dichlorodiphenyldichloroethane	Octrizole	0.002791860327135625	1
+trans-Prallethrin	Octrizole	0.0015592817000434724	3
+cis-Resmethrin	Octrizole	0.001689230962480834	4
+cis-Tetramethrin	Octrizole	0.00034755766944904396	1
+Fenpropathrin	Octrizole	0.000730158833828864	2
+cis-Cyphenothrin	Octrizole	0.00019665561322899081	1
+trans-Cyphenothrin	Octrizole	0.0047426599322658945	3
+Flucythrinate_isomer1	Octrizole	0.0006837451922682398	2
+Flucythrinate_isomer2	Octrizole	0.0008123097146099013	2
+trans-Fenvalerate	Octrizole	0.0019899517624342796	1
+Deltamethrin	Octrizole	0.002306328012651227	4
+Tefluthrin	Octrizole	0.0019252706264926349	3
+trans-Allethrin	Octrizole	0.00011999388891835105	1
+cis-Cypermethrin_isomer2	Octrizole	0.0005806372852553512	1
+trans-Cypermethrin_isomer2	Octrizole	0.002828405081132914	2
+cis-Cyfluthrin_isomer1	Octrizole	0.0009252978571941116	1
+trans-Cyfluthrin_isomer1	Octrizole	0.0009032635780227953	1
+cis-Cyfluthrin_isomer2	Octrizole	0.01527981078331158	3
+trans-Cyfluthrin_Isomer2	Octrizole	0.018488175920757015	5
+Estragole	Octrizole	0.17426935219363457	4
+Benzyl cinnamate	Octrizole	0.00020301989072542717	1
+Camphor	Octrizole	0.3872883416474404	4
+Eucalyptol	Octrizole	0.08939250799934323	3
+Coumarin	Octrizole	0.00017420808332439163	1
+Isomethyl-alpha-ionone	Octrizole	0.8332661945073115	4
+delta-Iraldeine	Octrizole	0.008099355058451182	3
+Safrole	Octrizole	0.07457417810802602	2
+Cashmeran	Octrizole	0.18808373330582287	4
+Celestolide	Octrizole	0.3997597288735445	3
+Phantolide	Octrizole	0.06442309753796287	3
+Thiobencarb	Octrizole	0.0001445700037341617	1
+Isoprocarb	Octrizole	0.15748578064908683	3
+Metobromuron	Octrizole	0.000102076939645865	1
+Pirimicarb	Octrizole	0.11012292210120955	2
+Benalaxyl	Octrizole	0.000860364712220325	2
+Butafenacil	Octrizole	0.00892632886117316	1
+Myclobutanil	Octrizole	0.0015252546923490069	2
+Oxadixyl	Octrizole	0.0003609753568001607	3
+Picoxystrobin	Octrizole	0.0005602802625824411	2
+Piperonyl butoxide	Octrizole	0.005109332228707947	5
+Terbumeton	Octrizole	0.35080224808304517	6
+Rotenone	Octrizole	0.007489799435074817	3
+Bupirimate	Octrizole	0.001773230889001396	2
+Buprofezin	Octrizole	0.014730534234454081	4
+Ethofumesate	Octrizole	0.00036434306612498395	1
+Fenamidone	Octrizole	0.01487726657821838	6
+Benzo[b]naphtho[2,1-d]thiophene	1,2,7,9-Tetrachlorodibenzofuran	0.023185841842413565	4
+Benzophenone	1,2,7,9-Tetrachlorodibenzofuran	0.00040714983913707486	1
+4-Methylbenzophenone	1,2,7,9-Tetrachlorodibenzofuran	0.00034133218808738574	1
+2,4,6-Tribromophenol	1,2,7,9-Tetrachlorodibenzofuran	0.01910441589108012	8
+2,6-Dichloro-4-nitroaniline	1,2,7,9-Tetrachlorodibenzofuran	0.036765675142189216	4
+Triclosan	1,2,7,9-Tetrachlorodibenzofuran	0.1002254225193112	12
+Drometrizole	1,2,7,9-Tetrachlorodibenzofuran	0.0133858227844745	3
+Enzacamene	1,2,7,9-Tetrachlorodibenzofuran	0.016833697666248065	5
+1,2,7,9-Tetrachlorodibenzofuran	1,2,7,9-Tetrachlorodibenzofuran	1.0	44
+2,2',3,4,5,5',6-Heptachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.03611041103975635	11
+2,4,6-Trichlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.06584066511849604	11
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.03375151468606618	10
+Mirex	1,2,7,9-Tetrachlorodibenzofuran	0.0018496090186638466	2
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	1,2,7,9-Tetrachlorodibenzofuran	0.0009114081977390552	1
+Lindane	1,2,7,9-Tetrachlorodibenzofuran	0.0013158491850208652	1
+delta-Hexachlorocyclohexane	1,2,7,9-Tetrachlorodibenzofuran	0.0013486998624750413	2
+epsilon-Hexachlorocyclohexane	1,2,7,9-Tetrachlorodibenzofuran	0.001132424573180634	1
+Pentachlorobenzene	1,2,7,9-Tetrachlorodibenzofuran	0.0392397098161905	8
+Hexachlorobenzene	1,2,7,9-Tetrachlorodibenzofuran	0.03913678669493343	6
+2,4'-Dichlorodiphenyldichloroethylene	1,2,7,9-Tetrachlorodibenzofuran	0.043364627935044205	10
+2,4'-Dichlorodiphenyldichloroethane	1,2,7,9-Tetrachlorodibenzofuran	0.042969916213793716	7
+2,4'-Dichlorodiphenyltrichloroethane	1,2,7,9-Tetrachlorodibenzofuran	0.002887191045250667	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	1,2,7,9-Tetrachlorodibenzofuran	0.5630706521897987	11
+2,4,4'-Trichlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.06334113783729538	10
+2,2',4,5,5'-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.04657617003187001	8
+2,3',4,4',5-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.03675636063677046	7
+2,2',3,4,4',5'-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.0416383844793808	10
+2,2',4,4',5,5'-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.01451214386542539	13
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.04605972588270846	13
+2,2',5,5'-Tetrachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.057237522826139586	11
+2,3',4,6-Tetrachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.044415446445729166	9
+2,3',5',6-Tetrachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.044693975211727056	6
+2,2',3,4',5-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.04975256915476652	9
+2,3,3',4,5-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.035708440553896104	7
+3,3',4,5,5'-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.03524401860057974	6
+2,3',4,4',5',6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.03299480168854875	10
+2,3,3',4,5,6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.038946737667128035	11
+2,3,3',4',5',6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.03210286151039192	11
+2,3,3',4',5,6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.029194550754218954	5
+2,3,3',4',5,5',6-Heptachlorobiphenyl	1,2,7,9-Tetrachlorodibenzofuran	0.030502389200618908	12
+cis-Prallethrin	1,2,7,9-Tetrachlorodibenzofuran	0.045298979122720656	13
+trans-Prallethrin	1,2,7,9-Tetrachlorodibenzofuran	0.004726577352144622	4
+cis-Resmethrin	1,2,7,9-Tetrachlorodibenzofuran	0.0019728610253877447	1
+trans-Resmethrin	1,2,7,9-Tetrachlorodibenzofuran	0.010907092449349433	7
+cis-Tetramethrin	1,2,7,9-Tetrachlorodibenzofuran	0.006166192116458275	6
+trans-Tetramethrin	1,2,7,9-Tetrachlorodibenzofuran	0.004258204166257004	4
+Fenpropathrin	1,2,7,9-Tetrachlorodibenzofuran	0.002169059308583708	1
+cis-Phenothrin	1,2,7,9-Tetrachlorodibenzofuran	0.002992232956075985	4
+trans-Phenothrin	1,2,7,9-Tetrachlorodibenzofuran	0.0026564514105622476	4
+Deltamethrin	1,2,7,9-Tetrachlorodibenzofuran	0.004570996780975827	2
+Chlorpyrifos oxon	1,2,7,9-Tetrachlorodibenzofuran	0.02820729958192091	12
+Transfluthrin	1,2,7,9-Tetrachlorodibenzofuran	0.0007037332415435887	1
+cis-Permethrin	1,2,7,9-Tetrachlorodibenzofuran	0.0037106140284662898	3
+trans-Permethrin	1,2,7,9-Tetrachlorodibenzofuran	0.0037663383176998	2
+cis-Allethrin	1,2,7,9-Tetrachlorodibenzofuran	0.03231250200820369	14
+trans-Allethrin	1,2,7,9-Tetrachlorodibenzofuran	0.019760976593406896	7
+cis-Cypermethrin_isomer1	1,2,7,9-Tetrachlorodibenzofuran	0.009550979742081526	6
+trans-Cypermethrin_isomer1	1,2,7,9-Tetrachlorodibenzofuran	0.004512313760857548	4
+cis-Cypermethrin_isomer2	1,2,7,9-Tetrachlorodibenzofuran	0.021121965155778553	8
+trans-Cypermethrin_isomer2	1,2,7,9-Tetrachlorodibenzofuran	0.013612202131722371	4
+cis-Cyfluthrin_isomer1	1,2,7,9-Tetrachlorodibenzofuran	0.0019002010368141004	2
+trans-Cyfluthrin_isomer1	1,2,7,9-Tetrachlorodibenzofuran	0.0010934495591789061	1
+cis-Cyfluthrin_isomer2	1,2,7,9-Tetrachlorodibenzofuran	0.0013910508104265477	1
+trans-Cyfluthrin_Isomer2	1,2,7,9-Tetrachlorodibenzofuran	0.0007986290986987625	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	1,2,7,9-Tetrachlorodibenzofuran	0.33246608109606446	18
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	1,2,7,9-Tetrachlorodibenzofuran	0.18665359484999702	15
+Estragole	1,2,7,9-Tetrachlorodibenzofuran	0.02169677139199497	3
+Benzyl benzoate	1,2,7,9-Tetrachlorodibenzofuran	0.0010580259333000494	1
+Benzyl cinnamate	1,2,7,9-Tetrachlorodibenzofuran	0.016431480353882092	3
+Benzyl salicylate	1,2,7,9-Tetrachlorodibenzofuran	0.0007183512323559557	1
+Camphor	1,2,7,9-Tetrachlorodibenzofuran	0.08343754293340078	3
+Eucalyptol	1,2,7,9-Tetrachlorodibenzofuran	0.3685418267923798	4
+Coumarin	1,2,7,9-Tetrachlorodibenzofuran	0.0009100282773628593	1
+Limonene	1,2,7,9-Tetrachlorodibenzofuran	0.00046676055048790573	1
+Isomethyl-alpha-ionone	1,2,7,9-Tetrachlorodibenzofuran	0.004684858650329907	1
+delta-Iraldeine	1,2,7,9-Tetrachlorodibenzofuran	0.001458618741317179	2
+Safrole	1,2,7,9-Tetrachlorodibenzofuran	0.07271086257793902	3
+Cashmeran	1,2,7,9-Tetrachlorodibenzofuran	0.046984864735661366	5
+Phantolide	1,2,7,9-Tetrachlorodibenzofuran	0.010661804037661034	1
+Iprovalicarb isomer 2	1,2,7,9-Tetrachlorodibenzofuran	0.0029770449785842964	4
+Propham	1,2,7,9-Tetrachlorodibenzofuran	0.0522260752345435	3
+Thiobencarb	1,2,7,9-Tetrachlorodibenzofuran	0.0021862886882060293	2
+Isoprocarb	1,2,7,9-Tetrachlorodibenzofuran	0.010668224740750992	2
+Linuron	1,2,7,9-Tetrachlorodibenzofuran	0.1627925237698808	13
+Metobromuron	1,2,7,9-Tetrachlorodibenzofuran	0.16557460257727052	6
+Monolinuron	1,2,7,9-Tetrachlorodibenzofuran	0.13779618382341757	5
+Benalaxyl	1,2,7,9-Tetrachlorodibenzofuran	0.017385042866890847	2
+Benzoximate	1,2,7,9-Tetrachlorodibenzofuran	0.0030592019438880663	4
+Boscalid	1,2,7,9-Tetrachlorodibenzofuran	0.006258150565093489	4
+Oxadixyl	1,2,7,9-Tetrachlorodibenzofuran	0.002547961948859184	1
+Picoxystrobin	1,2,7,9-Tetrachlorodibenzofuran	0.04857693556673057	3
+Terbumeton	1,2,7,9-Tetrachlorodibenzofuran	0.0006329045085180636	1
+Rotenone	1,2,7,9-Tetrachlorodibenzofuran	0.0008853967642598795	2
+Enilconazole	1,2,7,9-Tetrachlorodibenzofuran	0.0012021493093755102	3
+Carboxin	1,2,7,9-Tetrachlorodibenzofuran	0.0007256884179627001	1
+Ethofumesate	1,2,7,9-Tetrachlorodibenzofuran	0.004789924311349197	3
+Perylene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.001966468710916666	2
+Phenanthrene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0049267974326273915	2
+Anthracene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.007368791585332407	3
+Acenaphthene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0003151489536522779	1
+Fluoranthene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0012234720350152808	1
+Pyrene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0010092890260976276	1
+para-Terphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.010527445796537466	4
+Benzo[b]naphtho[2,1-d]thiophene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.056309352738158285	4
+2,3-Benzofluorene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.004566796731505343	3
+Benzofluoranthene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.009769853885113203	4
+Benzo(k)fluoranthene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.004069699034147555	3
+Indeno[1,2,3-cd]pyrene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0010464184775562462	1
+Dibenzanthracene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0039672444822029	2
+Benzophenone	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.007831184298586941	4
+4-Methylbenzophenone	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.013932063312172685	4
+2,4,6-Tribromophenol	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.03148087251914163	14
+2,6-Dichloro-4-nitroaniline	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.03330260743490066	10
+1-Methylphenanthrene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.008967981474030792	4
+Triclosan	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.42163487401436744	17
+Drometrizole	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.04809633269986235	3
+Enzacamene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.02085558725952295	8
+1,2,7,9-Tetrachlorodibenzofuran	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.03611041103975635	11
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	1.0	102
+2,4,6-Trichlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.500468105179496	13
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.592816194739879	56
+Mirex	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.009298702085748832	12
+beta-Hexachlorocyclohexane	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0009337128005120349	2
+Pentachlorobenzene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.5800477218335152	19
+Hexachlorobenzene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8043472277204046	24
+2,4'-Dichlorodiphenyldichloroethylene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.6760069588425375	21
+2,4'-Dichlorodiphenyldichloroethane	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.00014459470330678673	1
+2,4'-Dichlorodiphenyltrichloroethane	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.007337874277382393	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.10370865668362876	11
+2,4,4'-Trichlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.4759330673226888	11
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8420135292492701	33
+2,3',4,4',5-Pentachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.7463138993587651	24
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8965851688684018	49
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.010243645495523352	25
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.9753498863020421	84
+2,2',5,5'-Tetrachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.7309513871970654	20
+2,3',4,6-Tetrachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.6537589703657494	17
+2,3',5',6-Tetrachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.698482541284872	16
+2,2',3,4',5-Pentachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8484752572847247	34
+2,3,3',4,5-Pentachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.7649860032709415	24
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.7496768484007726	24
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8633189332984856	49
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8561152180106023	51
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8604079453558884	50
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.8300370907898978	36
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.9317290919148558	78
+cis-Prallethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.006141377227322307	8
+trans-Prallethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.026221292473624758	7
+trans-Resmethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.013097100266516908	15
+cis-Tetramethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0019427854466459336	3
+cis-Phenothrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.04039167489685802	17
+trans-Phenothrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.03511438580314647	14
+trans-Cyphenothrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0010920795402287252	2
+Chlorpyrifos oxon	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.26509697262325516	17
+Transfluthrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0024112741019910117	1
+cis-Permethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0026606417247348408	2
+trans-Permethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.002746378638497283	2
+cis-Allethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.010541933632292482	11
+trans-Allethrin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.005792177591252715	7
+cis-Cypermethrin_isomer1	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.001253892200817907	3
+trans-Cypermethrin_isomer1	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.003985196754837752	5
+cis-Cypermethrin_isomer2	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.00017216859370685237	1
+trans-Cypermethrin_isomer2	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.006870995018416467	8
+cis-Cyfluthrin_isomer1	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.020787965116416247	4
+trans-Cyfluthrin_isomer1	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.018816303640700995	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.07049335012357077	28
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0477057685468839	34
+Estragole	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.19678368419463088	6
+Benzyl cinnamate	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0009030025319498322	1
+Camphor	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0005885493150670781	1
+Eucalyptol	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.031145536613949747	3
+Coumarin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.011884137502336732	2
+Limonene	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.03134317844497248	5
+delta-Iraldeine	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.008238703279785868	4
+Safrole	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.15665439605694173	7
+Cashmeran	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.04695373268688373	6
+Phantolide	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.003172921127343096	1
+Iprovalicarb isomer 2	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.03066703269719427	7
+Propoxur	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0008094965434958008	1
+Pyraclostrobin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.001632041442735337	1
+Thiobencarb	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.023880126691468134	3
+Isoprocarb	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.01662989491846959	3
+Linuron	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.02839761186139692	14
+Metobromuron	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.004030421024839044	8
+Monolinuron	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.027660841679901838	2
+Benalaxyl	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0006770770512204228	1
+Benzoximate	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.001848676723160002	3
+Boscalid	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.028161523044464024	4
+Myclobutanil	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.005119177941808639	3
+Picoxystrobin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.022855002614273486	2
+Terbumeton	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.00272244629780432	2
+Rotenone	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.00044365585068678826	3
+Enilconazole	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.003893961240978133	3
+Bupirimate	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.00016244970849700938	1
+Buprofezin	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0002520419101409707	1
+Ethofumesate	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.0005636395815701312	1
+Fenamidone	2,2',3,4,5,5',6-Heptachlorobiphenyl	0.004929592584065554	5
+para-Terphenyl	2,4,6-Trichlorobiphenyl	0.0019718128792978896	2
+Benzo[b]naphtho[2,1-d]thiophene	2,4,6-Trichlorobiphenyl	0.06418940842176607	7
+2,3-Benzofluorene	2,4,6-Trichlorobiphenyl	0.0002396397536589107	1
+Indeno[1,2,3-cd]pyrene	2,4,6-Trichlorobiphenyl	0.006038776377371451	1
+Benzophenone	2,4,6-Trichlorobiphenyl	0.010141050210584708	3
+4-Methylbenzophenone	2,4,6-Trichlorobiphenyl	0.011603085960897003	4
+2,4,6-Tribromophenol	2,4,6-Trichlorobiphenyl	0.06248703615715576	7
+2,6-Dichloro-4-nitroaniline	2,4,6-Trichlorobiphenyl	0.014581555423662922	9
+1-Methylphenanthrene	2,4,6-Trichlorobiphenyl	0.00016033290661964788	1
+Triclosan	2,4,6-Trichlorobiphenyl	0.6750703994360139	23
+Drometrizole	2,4,6-Trichlorobiphenyl	0.0832946644839394	4
+Enzacamene	2,4,6-Trichlorobiphenyl	0.011528964610532913	6
+1,2,7,9-Tetrachlorodibenzofuran	2,4,6-Trichlorobiphenyl	0.06584066511849604	11
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.500468105179496	13
+2,4,6-Trichlorobiphenyl	2,4,6-Trichlorobiphenyl	1.0	47
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.3239614562038157	12
+Mirex	2,4,6-Trichlorobiphenyl	0.002521917112983071	3
+beta-Hexachlorocyclohexane	2,4,6-Trichlorobiphenyl	0.001885365275680171	6
+delta-Hexachlorocyclohexane	2,4,6-Trichlorobiphenyl	0.00011230237744654759	1
+Pentachlorobenzene	2,4,6-Trichlorobiphenyl	0.4485238889739999	16
+Hexachlorobenzene	2,4,6-Trichlorobiphenyl	0.4333120958717188	10
+2,4'-Dichlorodiphenyldichloroethylene	2,4,6-Trichlorobiphenyl	0.896975605424052	14
+2,4'-Dichlorodiphenyldichloroethane	2,4,6-Trichlorobiphenyl	0.0005088158165598561	2
+2,4'-Dichlorodiphenyltrichloroethane	2,4,6-Trichlorobiphenyl	0.043631303268543295	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,4,6-Trichlorobiphenyl	0.03999446974081995	7
+2,4,4'-Trichlorobiphenyl	2,4,6-Trichlorobiphenyl	0.9932582834441149	33
+2,2',4,5,5'-Pentachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.7971892861704365	17
+2,3',4,4',5-Pentachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.8049674849658616	14
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.6971575322640161	12
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.005615796079540945	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.5805879448992385	12
+2,2',5,5'-Tetrachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.8624927638667467	22
+2,3',4,6-Tetrachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.8894127375159064	23
+2,3',5',6-Tetrachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.9040960082113918	18
+2,2',3,4',5-Pentachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.775515170307771	16
+2,3,3',4,5-Pentachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.7966859577584181	13
+3,3',4,5,5'-Pentachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.7918096743171776	13
+2,3',4,4',5',6-Hexachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.6809680367874502	12
+2,3,3',4,5,6-Hexachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.6843143531862778	17
+2,3,3',4',5',6-Hexachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.6724740050825185	12
+2,3,3',4',5,6-Hexachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.6967340962128333	7
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,4,6-Trichlorobiphenyl	0.5498222491882377	13
+cis-Prallethrin	2,4,6-Trichlorobiphenyl	0.0558537047319532	12
+trans-Prallethrin	2,4,6-Trichlorobiphenyl	0.005173153219223006	9
+trans-Resmethrin	2,4,6-Trichlorobiphenyl	0.002736222845087693	5
+cis-Tetramethrin	2,4,6-Trichlorobiphenyl	0.05522477374415738	2
+trans-Tetramethrin	2,4,6-Trichlorobiphenyl	0.0532991867074184	3
+cis-Phenothrin	2,4,6-Trichlorobiphenyl	0.0176167958934122	5
+trans-Phenothrin	2,4,6-Trichlorobiphenyl	0.016327914375977227	6
+Chlorpyrifos oxon	2,4,6-Trichlorobiphenyl	0.03346113791954634	12
+Transfluthrin	2,4,6-Trichlorobiphenyl	0.0005379609685707929	3
+cis-Permethrin	2,4,6-Trichlorobiphenyl	0.0006552491986347985	2
+trans-Permethrin	2,4,6-Trichlorobiphenyl	0.0004410443416258986	1
+cis-Allethrin	2,4,6-Trichlorobiphenyl	0.014643944818285152	9
+trans-Allethrin	2,4,6-Trichlorobiphenyl	0.0022170475323126664	6
+cis-Cypermethrin_isomer1	2,4,6-Trichlorobiphenyl	0.00043305974995434647	1
+trans-Cypermethrin_isomer1	2,4,6-Trichlorobiphenyl	0.0001399749221443205	1
+cis-Cypermethrin_isomer2	2,4,6-Trichlorobiphenyl	0.002189214850195541	2
+trans-Cypermethrin_isomer2	2,4,6-Trichlorobiphenyl	0.004339172008657223	6
+trans-Cyfluthrin_Isomer2	2,4,6-Trichlorobiphenyl	0.004456202297773032	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,4,6-Trichlorobiphenyl	0.040993061247242876	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,4,6-Trichlorobiphenyl	0.030408367308178353	12
+Estragole	2,4,6-Trichlorobiphenyl	0.035106511898456455	5
+Benzyl benzoate	2,4,6-Trichlorobiphenyl	0.0012682294799322583	2
+Benzyl cinnamate	2,4,6-Trichlorobiphenyl	0.01307961580264265	6
+Camphor	2,4,6-Trichlorobiphenyl	0.0068988813640669605	2
+Eucalyptol	2,4,6-Trichlorobiphenyl	0.004851216121389935	2
+Coumarin	2,4,6-Trichlorobiphenyl	0.00024203745708831475	1
+Limonene	2,4,6-Trichlorobiphenyl	0.0023762794925219887	3
+Isomethyl-alpha-ionone	2,4,6-Trichlorobiphenyl	0.0002599047838910927	1
+delta-Iraldeine	2,4,6-Trichlorobiphenyl	0.0002401095561174158	1
+Safrole	2,4,6-Trichlorobiphenyl	0.020054781488235834	5
+Cashmeran	2,4,6-Trichlorobiphenyl	0.010582048428683825	3
+Phantolide	2,4,6-Trichlorobiphenyl	0.00017275983787112727	1
+Iprovalicarb isomer 2	2,4,6-Trichlorobiphenyl	0.0039446148379098074	5
+Thiobencarb	2,4,6-Trichlorobiphenyl	0.030091964500474317	5
+Isoprocarb	2,4,6-Trichlorobiphenyl	0.04459910548161299	5
+Linuron	2,4,6-Trichlorobiphenyl	0.027154490951158645	18
+Metobromuron	2,4,6-Trichlorobiphenyl	0.0018022139004969784	6
+Monolinuron	2,4,6-Trichlorobiphenyl	0.007562544901679574	4
+Pirimicarb	2,4,6-Trichlorobiphenyl	0.022999000052650157	2
+Benalaxyl	2,4,6-Trichlorobiphenyl	0.0016193147597556225	2
+Benzoximate	2,4,6-Trichlorobiphenyl	0.07094855159516404	5
+Boscalid	2,4,6-Trichlorobiphenyl	0.018668620318933942	5
+Myclobutanil	2,4,6-Trichlorobiphenyl	0.013277441337149476	10
+Oxadixyl	2,4,6-Trichlorobiphenyl	0.0637492026350957	5
+Picoxystrobin	2,4,6-Trichlorobiphenyl	0.01406736062518855	4
+Terbumeton	2,4,6-Trichlorobiphenyl	0.0006428363365698525	3
+Rotenone	2,4,6-Trichlorobiphenyl	0.0009658085143997028	3
+Enilconazole	2,4,6-Trichlorobiphenyl	0.007368474196300345	10
+Bupirimate	2,4,6-Trichlorobiphenyl	0.00580666810495485	2
+Carboxin	2,4,6-Trichlorobiphenyl	0.0034831001628819825	3
+Ethofumesate	2,4,6-Trichlorobiphenyl	0.03384369964968796	9
+Fenamidone	2,4,6-Trichlorobiphenyl	0.014094580531893271	3
+Perylene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.000764358229746351	1
+Phenanthrene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0016375028841747708	1
+Anthracene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0031568906905926515	2
+para-Terphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.004666590441566961	3
+Benzo[b]naphtho[2,1-d]thiophene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.019810595706882723	4
+2,3-Benzofluorene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0026740452302174444	2
+Benzofluoranthene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.004666420496243649	3
+Benzo(k)fluoranthene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0015247602187009755	2
+Dibenzanthracene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0016827514741955523	1
+Dicofol	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.012097227562693241	16
+Benzophenone	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0035745756793947674	3
+4-Methylbenzophenone	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.003413476883198028	4
+2,4,6-Tribromophenol	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0624287848329897	29
+2,6-Dichloro-4-nitroaniline	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.022823375758812853	8
+1-Methylphenanthrene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.005224875080364094	3
+Triclosan	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.26216043871549816	18
+Drometrizole	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.031694023648678724	2
+Enzacamene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.006049747305763977	7
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.00033654877439574224	1
+1,2,7,9-Tetrachlorodibenzofuran	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.03375151468606618	10
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.592816194739879	56
+2,4,6-Trichlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.3239614562038157	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	1.0	178
+Mirex	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.001804846560688168	5
+Pentachlorobenzene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.3173068428752222	20
+Hexachlorobenzene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.43500074349288875	25
+2,4'-Dichlorodiphenyldichloroethylene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.4458732434665633	17
+2,4'-Dichlorodiphenyldichloroethane	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.000687481016999059	2
+2,4'-Dichlorodiphenyltrichloroethane	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.008171944710159256	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.04309027359903548	9
+2,4,4'-Trichlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.31971299509702494	10
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5060245181437208	26
+2,3',4,4',5-Pentachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5008772973640313	19
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5721009728408508	37
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.014297193271004864	21
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.6140346125285668	57
+2,2',5,5'-Tetrachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.42325943102048	19
+2,3',4,6-Tetrachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.42457806322407404	16
+2,3',5',6-Tetrachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.4429954455313881	17
+2,2',3,4',5-Pentachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.49765652825726114	28
+2,3,3',4,5-Pentachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5084404473342198	18
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5050014989777962	19
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5802430381650304	37
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.57909317549784	36
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5797775194220892	37
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.5635588661140523	26
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.6179577693709986	55
+cis-Prallethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.00799192279495765	8
+trans-Prallethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.02909336749532583	3
+trans-Resmethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0931738830367244	17
+cis-Tetramethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.003038423326566467	4
+Bifenthrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.00011551806555657367	1
+cis-Phenothrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.017412316125492582	11
+trans-Phenothrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.01454012505642381	9
+trans-Cyphenothrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0009756754203027302	2
+Deltamethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0001513219169652497	1
+Chlorpyrifos oxon	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.20254587778575542	18
+Transfluthrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.000468178872454746	1
+cis-Permethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.004826323709637297	2
+trans-Permethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.005171795936402559	2
+cis-Allethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.005236492846702587	8
+trans-Allethrin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.000547962427270349	1
+cis-Cypermethrin_isomer1	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0020072613930341857	2
+trans-Cypermethrin_isomer1	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.00014487849280589676	1
+trans-Cypermethrin_isomer2	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0033121499745499693	5
+cis-Cyfluthrin_isomer1	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0003885565953906805	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.056821615879514016	25
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.06746613451140089	38
+Estragole	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.04311864653920811	6
+Benzyl cinnamate	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.00025062032554024527	1
+Camphor	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0014415205951373601	1
+Eucalyptol	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.011531246368663171	2
+Coumarin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0010201124095701821	1
+Limonene	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.010088183644133228	4
+delta-Iraldeine	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0050773692170626794	3
+Safrole	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.041889909725314506	6
+Cashmeran	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.011228613748248522	5
+Phantolide	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0006160621202544933	1
+Iprovalicarb isomer 2	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.010980498052872012	4
+Propoxur	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0005134140217742418	1
+Pyraclostrobin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0012669104290044166	2
+Thiobencarb	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.004730424925667997	3
+Isoprocarb	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.014646123610476645	3
+Linuron	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.024067575579163808	12
+Metobromuron	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0031537071497631172	5
+Monolinuron	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.018825634961797913	3
+Benalaxyl	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0002467267592021937	1
+Boscalid	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.007389608811648863	3
+Myclobutanil	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.00472291171990982	3
+Picoxystrobin	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.005809088541339089	2
+Terbumeton	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0005888187077142226	2
+Rotenone	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0008420362502280296	3
+Enilconazole	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0011003680142211475	3
+Bupirimate	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.000109079039185685	1
+Ethofumesate	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.0010214355576870077	2
+Fenamidone	2,2',3,3',4,5',6,6'-Octachlorobiphenyl	0.005184721153651502	3
+Benzophenone	Mirex	0.000735293984202452	1
+2,4,6-Tribromophenol	Mirex	0.012651710377274248	6
+2,6-Dichloro-4-nitroaniline	Mirex	0.0083171818168992	2
+Triclosan	Mirex	0.003932295579786858	6
+1,2,7,9-Tetrachlorodibenzofuran	Mirex	0.0018496090186638466	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Mirex	0.009298702085748832	12
+2,4,6-Trichlorobiphenyl	Mirex	0.002521917112983071	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Mirex	0.001804846560688168	5
+Mirex	Mirex	1.0	86
+Pentachlorobenzene	Mirex	0.0011761564020718648	2
+Hexachlorobenzene	Mirex	0.001475686067348386	2
+2,4'-Dichlorodiphenyldichloroethylene	Mirex	0.01329918467947194	3
+2,4'-Dichlorodiphenyltrichloroethane	Mirex	0.006331228693918364	11
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Mirex	0.027103812800006934	12
+2,4,4'-Trichlorobiphenyl	Mirex	0.0018537216444419152	2
+2,2',4,5,5'-Pentachlorobiphenyl	Mirex	0.01087216321751519	12
+2,3',4,4',5-Pentachlorobiphenyl	Mirex	0.011203252666245878	8
+2,2',3,4,4',5'-Hexachlorobiphenyl	Mirex	0.011953437487995685	14
+2,2',4,4',5,5'-Hexachlorobiphenyl	Mirex	0.018905731792470102	15
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Mirex	0.007011477479210658	14
+2,2',5,5'-Tetrachlorobiphenyl	Mirex	0.004746231566342102	6
+2,3',4,6-Tetrachlorobiphenyl	Mirex	0.005225031648100124	8
+2,3',5',6-Tetrachlorobiphenyl	Mirex	0.004096009534150997	6
+2,2',3,4',5-Pentachlorobiphenyl	Mirex	0.010467427654695582	12
+2,3,3',4,5-Pentachlorobiphenyl	Mirex	0.0122677929078722	9
+3,3',4,5,5'-Pentachlorobiphenyl	Mirex	0.014142468942441618	9
+2,3',4,4',5',6-Hexachlorobiphenyl	Mirex	0.01252373385117648	14
+2,3,3',4,5,6-Hexachlorobiphenyl	Mirex	0.01058283661070456	15
+2,3,3',4',5',6-Hexachlorobiphenyl	Mirex	0.013683003189193235	14
+2,3,3',4',5,6-Hexachlorobiphenyl	Mirex	0.008036983898065493	9
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Mirex	0.005016652307959818	10
+cis-Prallethrin	Mirex	0.003237334824327734	6
+trans-Prallethrin	Mirex	0.0005009776586621695	1
+trans-Resmethrin	Mirex	0.008327744432042726	9
+cis-Tetramethrin	Mirex	0.0005454500204245235	1
+trans-Tetramethrin	Mirex	0.0003682202891908924	3
+cis-Phenothrin	Mirex	0.011296070689085247	11
+trans-Phenothrin	Mirex	0.009710261274754139	11
+Deltamethrin	Mirex	0.0001825655691784264	2
+Chlorpyrifos oxon	Mirex	0.0002484508713559025	2
+cis-Allethrin	Mirex	0.0014395548475809772	3
+trans-Allethrin	Mirex	0.00151417606655783	1
+cis-Cypermethrin_isomer2	Mirex	0.00013649268853311198	1
+trans-Cypermethrin_isomer2	Mirex	0.0005190933487369059	4
+cis-Cyfluthrin_isomer1	Mirex	0.0002850950584613983	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Mirex	0.005812069727455969	8
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Mirex	0.02142149584974068	13
+Iprovalicarb isomer 2	Mirex	0.010869095117342097	5
+Linuron	Mirex	0.004488696849470855	8
+Metobromuron	Mirex	0.0008065454157890009	4
+Monolinuron	Mirex	0.0011975009597364244	1
+Boscalid	Mirex	0.0003155264898951811	1
+Rotenone	Mirex	8.887020406744576e-05	1
+Perylene	beta-Hexachlorocyclohexane	0.008413733301153947	2
+Phenanthrene	beta-Hexachlorocyclohexane	0.06895826640552262	4
+Anthracene	beta-Hexachlorocyclohexane	0.08229250437871387	6
+Fluoranthene	beta-Hexachlorocyclohexane	0.014610568633953097	4
+Pyrene	beta-Hexachlorocyclohexane	0.013381049447278056	4
+para-Terphenyl	beta-Hexachlorocyclohexane	0.015219351164585207	4
+Benzo[b]naphtho[2,1-d]thiophene	beta-Hexachlorocyclohexane	0.001300706478357921	2
+2,3-Benzofluorene	beta-Hexachlorocyclohexane	0.0006701627765585548	3
+Benzofluoranthene	beta-Hexachlorocyclohexane	0.011265720977875536	2
+Benzo(k)fluoranthene	beta-Hexachlorocyclohexane	0.0091943954994619	2
+Indeno[1,2,3-cd]pyrene	beta-Hexachlorocyclohexane	0.014208455810448153	3
+Benzophenone	beta-Hexachlorocyclohexane	0.006130641011878299	3
+4-Methylbenzophenone	beta-Hexachlorocyclohexane	0.009400069798370027	4
+2,6-Dichloro-4-nitroaniline	beta-Hexachlorocyclohexane	0.0002556045344442958	2
+1-Methylphenanthrene	beta-Hexachlorocyclohexane	0.001508414402642315	3
+Triclosan	beta-Hexachlorocyclohexane	0.01032077360344524	6
+Drometrizole	beta-Hexachlorocyclohexane	0.014224101635613001	7
+Enzacamene	beta-Hexachlorocyclohexane	0.11978853715567502	40
+Octrizole	beta-Hexachlorocyclohexane	8.296029112196224e-05	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	beta-Hexachlorocyclohexane	0.0009337128005120349	2
+2,4,6-Trichlorobiphenyl	beta-Hexachlorocyclohexane	0.001885365275680171	6
+beta-Hexachlorocyclohexane	beta-Hexachlorocyclohexane	1.0	69
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	beta-Hexachlorocyclohexane	0.08061541088057964	26
+Lindane	beta-Hexachlorocyclohexane	0.08480944513594423	29
+delta-Hexachlorocyclohexane	beta-Hexachlorocyclohexane	0.08308928507870389	26
+epsilon-Hexachlorocyclohexane	beta-Hexachlorocyclohexane	0.08388843310036266	25
+2,4'-Dichlorodiphenyldichloroethylene	beta-Hexachlorocyclohexane	0.0010098228177170816	3
+2,4'-Dichlorodiphenyldichloroethane	beta-Hexachlorocyclohexane	0.04713817328898086	17
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	beta-Hexachlorocyclohexane	0.0027861346167002473	2
+2,4,4'-Trichlorobiphenyl	beta-Hexachlorocyclohexane	0.0015210040267716566	4
+2,2',4,5,5'-Pentachlorobiphenyl	beta-Hexachlorocyclohexane	0.004272507650190432	2
+2,3',4,4',5-Pentachlorobiphenyl	beta-Hexachlorocyclohexane	0.0043166368936425606	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	beta-Hexachlorocyclohexane	0.0006287531058035628	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	beta-Hexachlorocyclohexane	4.3902343314059955e-05	1
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	beta-Hexachlorocyclohexane	0.0006359860618165683	2
+2,2',5,5'-Tetrachlorobiphenyl	beta-Hexachlorocyclohexane	0.0005852060149617447	3
+2,3',4,6-Tetrachlorobiphenyl	beta-Hexachlorocyclohexane	0.0005592134094322749	2
+2,3',5',6-Tetrachlorobiphenyl	beta-Hexachlorocyclohexane	0.0004311988615687551	1
+2,2',3,4',5-Pentachlorobiphenyl	beta-Hexachlorocyclohexane	0.003781065464669588	2
+2,3,3',4,5-Pentachlorobiphenyl	beta-Hexachlorocyclohexane	0.004075622123667033	1
+3,3',4,5,5'-Pentachlorobiphenyl	beta-Hexachlorocyclohexane	0.004676701954288981	1
+2,3',4,4',5',6-Hexachlorobiphenyl	beta-Hexachlorocyclohexane	0.0005716571298357186	1
+2,3,3',4,5,6-Hexachlorobiphenyl	beta-Hexachlorocyclohexane	0.0017687185694771758	3
+2,3,3',4',5',6-Hexachlorobiphenyl	beta-Hexachlorocyclohexane	0.0008431430052751506	1
+2,3,3',4',5,6-Hexachlorobiphenyl	beta-Hexachlorocyclohexane	0.001111901792096843	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	beta-Hexachlorocyclohexane	0.0008184696657350032	2
+cis-Prallethrin	beta-Hexachlorocyclohexane	0.0017985653683362528	5
+trans-Prallethrin	beta-Hexachlorocyclohexane	0.024560769653802435	13
+cis-Resmethrin	beta-Hexachlorocyclohexane	0.0020020946103146238	7
+cis-Tetramethrin	beta-Hexachlorocyclohexane	0.004354854118193347	6
+trans-Tetramethrin	beta-Hexachlorocyclohexane	0.0002168419337703628	1
+Bifenthrin	beta-Hexachlorocyclohexane	0.00790162109165923	4
+Fenpropathrin	beta-Hexachlorocyclohexane	0.024175704094961583	17
+cis-Phenothrin	beta-Hexachlorocyclohexane	0.0003238599998184605	1
+trans-Phenothrin	beta-Hexachlorocyclohexane	0.0008463387173175029	2
+cis-Cyphenothrin	beta-Hexachlorocyclohexane	0.0017302820796476941	5
+Flucythrinate_isomer2	beta-Hexachlorocyclohexane	7.630213959219157e-05	1
+cis-Fenvalerate	beta-Hexachlorocyclohexane	0.011219380185350673	3
+trans-Fenvalerate	beta-Hexachlorocyclohexane	0.01222545777101955	4
+Deltamethrin	beta-Hexachlorocyclohexane	0.016628603576003712	12
+Chlorpyrifos oxon	beta-Hexachlorocyclohexane	0.007015829340915285	16
+Tefluthrin	beta-Hexachlorocyclohexane	0.019451558854560687	3
+Transfluthrin	beta-Hexachlorocyclohexane	0.02152324160337226	9
+cis-Permethrin	beta-Hexachlorocyclohexane	0.0030068369114511937	4
+trans-Permethrin	beta-Hexachlorocyclohexane	0.002554628669037896	3
+cis-Allethrin	beta-Hexachlorocyclohexane	0.0052216477204468145	3
+trans-Allethrin	beta-Hexachlorocyclohexane	0.007672786445722313	9
+cis-Cypermethrin_isomer1	beta-Hexachlorocyclohexane	0.0019774018577870876	5
+trans-Cypermethrin_isomer1	beta-Hexachlorocyclohexane	0.005678987902740648	6
+cis-Cypermethrin_isomer2	beta-Hexachlorocyclohexane	0.0012510541620767196	5
+trans-Cypermethrin_isomer2	beta-Hexachlorocyclohexane	0.026834877260504677	10
+cis-Cyfluthrin_isomer1	beta-Hexachlorocyclohexane	0.006431652840650618	5
+trans-Cyfluthrin_isomer1	beta-Hexachlorocyclohexane	0.00947427575296855	7
+cis-Cyfluthrin_isomer2	beta-Hexachlorocyclohexane	0.022185626984465353	5
+trans-Cyfluthrin_Isomer2	beta-Hexachlorocyclohexane	0.015028584488675521	6
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	beta-Hexachlorocyclohexane	0.00415725835768884	3
+Benzyl benzoate	beta-Hexachlorocyclohexane	0.010180124890461084	4
+Benzyl cinnamate	beta-Hexachlorocyclohexane	0.030336087661463704	13
+Benzyl salicylate	beta-Hexachlorocyclohexane	0.010232215061157913	3
+Eucalyptol	beta-Hexachlorocyclohexane	0.0006986208693982762	3
+Limonene	beta-Hexachlorocyclohexane	0.00014625262378380698	1
+Isomethyl-alpha-ionone	beta-Hexachlorocyclohexane	0.011852743898520568	12
+delta-Iraldeine	beta-Hexachlorocyclohexane	0.03577314564235172	11
+Safrole	beta-Hexachlorocyclohexane	0.021041307521405046	5
+Cashmeran	beta-Hexachlorocyclohexane	0.039837054671217106	23
+Celestolide	beta-Hexachlorocyclohexane	0.03141254543018021	12
+Phantolide	beta-Hexachlorocyclohexane	0.049454118090091065	13
+Propham	beta-Hexachlorocyclohexane	0.18169215585436302	5
+Propoxur	beta-Hexachlorocyclohexane	0.001452268359375257	2
+Thiobencarb	beta-Hexachlorocyclohexane	0.022819899479996093	11
+Isoprocarb	beta-Hexachlorocyclohexane	0.0006978362103397597	1
+Linuron	beta-Hexachlorocyclohexane	0.4044704911578546	32
+Metobromuron	beta-Hexachlorocyclohexane	0.42796926620458153	14
+Monolinuron	beta-Hexachlorocyclohexane	0.5172816435067169	20
+Pirimicarb	beta-Hexachlorocyclohexane	0.0157238896495793	8
+Benalaxyl	beta-Hexachlorocyclohexane	0.01860892492806084	7
+Benzoximate	beta-Hexachlorocyclohexane	0.016317561370300878	12
+Boscalid	beta-Hexachlorocyclohexane	0.003728764863261144	4
+Butafenacil	beta-Hexachlorocyclohexane	0.009300396546751709	2
+Myclobutanil	beta-Hexachlorocyclohexane	0.07025604508143335	28
+Oxadixyl	beta-Hexachlorocyclohexane	0.06893358806960832	27
+Picoxystrobin	beta-Hexachlorocyclohexane	0.011816285440812214	5
+Piperonyl butoxide	beta-Hexachlorocyclohexane	0.18012831853270558	7
+Terbumeton	beta-Hexachlorocyclohexane	0.016150703975085678	13
+Rotenone	beta-Hexachlorocyclohexane	0.0018653731003138753	4
+Enilconazole	beta-Hexachlorocyclohexane	0.07011313000404837	20
+Acibenzolar-S-methyl	beta-Hexachlorocyclohexane	0.09637206749655673	13
+Bupirimate	beta-Hexachlorocyclohexane	0.08219851677297808	17
+Buprofezin	beta-Hexachlorocyclohexane	0.033010012158286195	21
+Carboxin	beta-Hexachlorocyclohexane	0.03668777462782617	8
+Ethofumesate	beta-Hexachlorocyclohexane	0.07922514426146929	16
+Fenamidone	beta-Hexachlorocyclohexane	0.02402038383021682	7
+Perylene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0005491770202375849	1
+Phenanthrene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.00019500908263493053	1
+Anthracene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0002293168248786326	1
+Fluoranthene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0011075493459634764	1
+Pyrene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0013134455825572747	1
+para-Terphenyl	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0013019841391899952	1
+Benzo[b]naphtho[2,1-d]thiophene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0008787976794638509	1
+2,3-Benzofluorene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0019032104612936092	2
+Benzofluoranthene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0014630053140709906	1
+Benzo(k)fluoranthene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0008331079948737106	1
+Indeno[1,2,3-cd]pyrene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.004997145027798724	3
+Dibenzanthracene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.006454082861325456	4
+Benzophenone	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.002985310400510321	3
+4-Methylbenzophenone	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.012899548943804313	5
+1-Methylphenanthrene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.005216954161961447	2
+Triclosan	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.014083776360481066	7
+Drometrizole	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.034047274527920855	9
+Enzacamene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.15024774473848782	32
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0014870727025762592	2
+Octrizole	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0026545975315780063	1
+1,2,7,9-Tetrachlorodibenzofuran	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0009114081977390552	1
+beta-Hexachlorocyclohexane	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.08061541088057964	26
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	1.0	62
+Lindane	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.9980457045292844	60
+delta-Hexachlorocyclohexane	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.9971817040809485	57
+epsilon-Hexachlorocyclohexane	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.9961693107217389	60
+2,4'-Dichlorodiphenyldichloroethylene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0006601225077538208	1
+2,4'-Dichlorodiphenyldichloroethane	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.15875228343558762	10
+2,4'-Dichlorodiphenyltrichloroethane	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.00015497114783623021	1
+cis-Prallethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.00986000565915901	6
+trans-Prallethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.027858793345905162	16
+cis-Resmethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.009773340169627024	11
+cis-Tetramethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.012993237791921538	4
+trans-Tetramethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.006807400053925379	5
+Bifenthrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.00398700484407781	3
+Fenpropathrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.03547258353059506	15
+cis-Phenothrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	6.725393202743556e-05	1
+cis-Cyphenothrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.024038533674816936	10
+Flucythrinate_isomer2	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0013600450832016156	3
+cis-Fenvalerate	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.025320235608738924	4
+trans-Fenvalerate	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.02398164839315808	8
+Deltamethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0048544959061241275	6
+Chlorpyrifos oxon	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.005954923602108111	4
+lambda-Cyhalothrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.001119830000304321	1
+Tefluthrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.04001350558436775	4
+Transfluthrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0020730588625634057	6
+cis-Permethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.013362860676791289	6
+trans-Permethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.014099387972510565	7
+cis-Allethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.045236617303834	9
+trans-Allethrin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.01989902467869259	9
+cis-Cypermethrin_isomer1	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.010077443949034003	7
+trans-Cypermethrin_isomer1	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.005002349269585771	4
+cis-Cypermethrin_isomer2	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.014270288062765049	7
+trans-Cypermethrin_isomer2	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.01449504911317908	9
+cis-Cyfluthrin_isomer1	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.007542414118343652	6
+trans-Cyfluthrin_isomer1	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.007466422899956844	9
+cis-Cyfluthrin_isomer2	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0045924181637535585	7
+trans-Cyfluthrin_Isomer2	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.004002864823059021	6
+Estragole	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.00033900973952177035	1
+Benzyl benzoate	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.03471146256332136	6
+Benzyl cinnamate	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.04876585861853895	12
+Camphor	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.004046357399418615	4
+Eucalyptol	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.024022321734494624	5
+Limonene	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0023401368826550593	2
+Isomethyl-alpha-ionone	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.06120505922309892	7
+delta-Iraldeine	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.07062704615114215	4
+Cashmeran	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.04394540646821708	14
+Celestolide	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.003642899008746294	6
+Phantolide	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.013988257868290792	6
+Iprovalicarb isomer 2	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.00037123701414590245	1
+Propham	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.003057028467211949	1
+Thiobencarb	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.027469060641662473	8
+Linuron	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.013132746724895774	15
+Metobromuron	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.01374100729901456	8
+Monolinuron	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.013759072718268234	7
+Pirimicarb	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.03151376355050493	4
+Benalaxyl	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.006068306836302125	8
+Benzoximate	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.005890634214785531	8
+Boscalid	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0012492813608944605	5
+Butafenacil	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0034447490015295013	2
+Myclobutanil	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.045933985022029354	24
+Oxadixyl	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.052627675832995865	16
+Picoxystrobin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.061976809393788135	6
+Piperonyl butoxide	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.001997173062670292	3
+Terbumeton	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.0249441911558561	10
+Rotenone	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.003941052883331868	3
+Enilconazole	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.03814894346901983	13
+Acibenzolar-S-methyl	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.008506476884365188	3
+Bupirimate	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.05366525414076457	13
+Buprofezin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.03544177698289223	15
+Carboxin	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.005534816688639103	5
+Ethofumesate	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.02549601122828108	14
+Fenamidone	alpha-1,2,3,4,5,6-Hexachlorocyclohexane	0.005598808948450314	8
+Perylene	Lindane	0.0008209590469777335	1
+Fluoranthene	Lindane	0.0010534614204288108	1
+Pyrene	Lindane	0.001249302574282196	1
+para-Terphenyl	Lindane	0.0018593812994985002	1
+Benzo[b]naphtho[2,1-d]thiophene	Lindane	0.0008104199378815903	1
+2,3-Benzofluorene	Lindane	0.0018600119265041349	2
+Benzofluoranthene	Lindane	0.0021870315109752307	1
+Benzo(k)fluoranthene	Lindane	0.0012454045240370083	1
+Indeno[1,2,3-cd]pyrene	Lindane	0.006889227619801917	3
+Dibenzanthracene	Lindane	0.008219262508622038	4
+Benzophenone	Lindane	0.0027246061857151625	2
+4-Methylbenzophenone	Lindane	0.012501887432353276	4
+1-Methylphenanthrene	Lindane	0.005382168041512767	2
+Triclosan	Lindane	0.01946425487069147	6
+Drometrizole	Lindane	0.04322552506503204	9
+Enzacamene	Lindane	0.15262829554946356	33
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Lindane	0.0015527783637499187	2
+Octrizole	Lindane	0.0027279798899342623	1
+1,2,7,9-Tetrachlorodibenzofuran	Lindane	0.0013158491850208652	1
+beta-Hexachlorocyclohexane	Lindane	0.08480944513594423	29
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Lindane	0.9980457045292844	60
+Lindane	Lindane	1.0	67
+delta-Hexachlorocyclohexane	Lindane	0.9978212858801224	60
+epsilon-Hexachlorocyclohexane	Lindane	0.9951342521678775	62
+2,4'-Dichlorodiphenyldichloroethylene	Lindane	0.0008089673399791542	1
+2,4'-Dichlorodiphenyldichloroethane	Lindane	0.16057218817880758	10
+2,4'-Dichlorodiphenyltrichloroethane	Lindane	0.0004490898471465149	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Lindane	3.7991636668968735e-05	1
+cis-Prallethrin	Lindane	0.010623348277194484	6
+trans-Prallethrin	Lindane	0.030861914907322544	15
+cis-Resmethrin	Lindane	0.010851037908623639	11
+cis-Tetramethrin	Lindane	0.013565699072619015	4
+trans-Tetramethrin	Lindane	0.008318374841635078	5
+Bifenthrin	Lindane	0.0012023156626173011	2
+Fenpropathrin	Lindane	0.045780968849042994	17
+cis-Phenothrin	Lindane	7.034548333826436e-05	1
+cis-Cyphenothrin	Lindane	0.026643519069863324	11
+Flucythrinate_isomer2	Lindane	0.001704908184992685	3
+cis-Fenvalerate	Lindane	0.026904346320030578	4
+trans-Fenvalerate	Lindane	0.025569697634223478	8
+Deltamethrin	Lindane	0.006505484906529363	6
+Chlorpyrifos oxon	Lindane	0.006504296068661834	5
+lambda-Cyhalothrin	Lindane	0.0011885006451296943	1
+Tefluthrin	Lindane	0.050036253893782516	5
+Transfluthrin	Lindane	0.00238979574041193	6
+cis-Permethrin	Lindane	0.015980568901767033	7
+trans-Permethrin	Lindane	0.016617352565584248	6
+cis-Allethrin	Lindane	0.052464237580148294	8
+trans-Allethrin	Lindane	0.022488695844132996	10
+cis-Cypermethrin_isomer1	Lindane	0.011936480472299999	6
+trans-Cypermethrin_isomer1	Lindane	0.005369414668354978	4
+cis-Cypermethrin_isomer2	Lindane	0.01673192668016519	7
+trans-Cypermethrin_isomer2	Lindane	0.016576862485183728	8
+cis-Cyfluthrin_isomer1	Lindane	0.00809857936989508	6
+trans-Cyfluthrin_isomer1	Lindane	0.008416068132798105	9
+cis-Cyfluthrin_isomer2	Lindane	0.005280372685118787	6
+trans-Cyfluthrin_Isomer2	Lindane	0.00482967219010524	6
+Estragole	Lindane	0.00042663643184484286	1
+Benzyl benzoate	Lindane	0.03681031919418442	7
+Benzyl cinnamate	Lindane	0.052818861929891534	13
+Benzyl salicylate	Lindane	0.0008696503894601101	1
+Camphor	Lindane	0.0052927143083904985	4
+Eucalyptol	Lindane	0.03252321654191833	5
+Limonene	Lindane	0.0026862337982163104	2
+Isomethyl-alpha-ionone	Lindane	0.0613276605557105	7
+delta-Iraldeine	Lindane	0.06952896150135277	4
+Cashmeran	Lindane	0.04488785801915005	15
+Celestolide	Lindane	0.004347303417232428	6
+Phantolide	Lindane	0.014277951468245146	6
+Iprovalicarb isomer 2	Lindane	0.000415815309215799	1
+Propham	Lindane	0.003012859765327273	1
+Thiobencarb	Lindane	0.04313588707950394	9
+Linuron	Lindane	0.019188917633993774	17
+Metobromuron	Lindane	0.018687149897416017	9
+Monolinuron	Lindane	0.018343836935627432	9
+Pirimicarb	Lindane	0.031348353490019444	4
+Benalaxyl	Lindane	0.006382304538757226	8
+Benzoximate	Lindane	0.0067591183162215174	7
+Boscalid	Lindane	0.001672948026586969	5
+Butafenacil	Lindane	0.004939428525712676	2
+Myclobutanil	Lindane	0.05228737935630691	26
+Oxadixyl	Lindane	0.05801081079680525	17
+Picoxystrobin	Lindane	0.06373739443933811	5
+Piperonyl butoxide	Lindane	0.0023195781977258492	3
+Terbumeton	Lindane	0.025717206503641458	11
+Rotenone	Lindane	0.004498139847495575	3
+Enilconazole	Lindane	0.04183798827258589	16
+Acibenzolar-S-methyl	Lindane	0.008582949942155528	3
+Bupirimate	Lindane	0.05417349428284349	13
+Buprofezin	Lindane	0.04154416877352015	15
+Carboxin	Lindane	0.006604266412839221	5
+Ethofumesate	Lindane	0.0271854837654889	16
+Fenamidone	Lindane	0.006086228481598814	7
+Perylene	delta-Hexachlorocyclohexane	0.0005388743414914208	1
+Fluoranthene	delta-Hexachlorocyclohexane	0.0011595125569913644	1
+Pyrene	delta-Hexachlorocyclohexane	0.0013750688865019837	1
+para-Terphenyl	delta-Hexachlorocyclohexane	0.001172380149376556	1
+Benzo[b]naphtho[2,1-d]thiophene	delta-Hexachlorocyclohexane	0.0008125671756012301	1
+2,3-Benzofluorene	delta-Hexachlorocyclohexane	0.0016265842738594446	2
+Benzofluoranthene	delta-Hexachlorocyclohexane	0.0014355590204364111	1
+Benzo(k)fluoranthene	delta-Hexachlorocyclohexane	0.0008174787101153434	1
+Indeno[1,2,3-cd]pyrene	delta-Hexachlorocyclohexane	0.006367661591434993	3
+Dibenzanthracene	delta-Hexachlorocyclohexane	0.006506568123243933	4
+Benzophenone	delta-Hexachlorocyclohexane	0.002511360569944139	2
+4-Methylbenzophenone	delta-Hexachlorocyclohexane	0.012269860716841654	4
+1-Methylphenanthrene	delta-Hexachlorocyclohexane	0.0052346085183978585	2
+Triclosan	delta-Hexachlorocyclohexane	0.013039728450851867	6
+Drometrizole	delta-Hexachlorocyclohexane	0.03690737022884391	8
+Enzacamene	delta-Hexachlorocyclohexane	0.14976592357821436	31
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	delta-Hexachlorocyclohexane	0.0015201606235277826	2
+Octrizole	delta-Hexachlorocyclohexane	0.002650057885232133	1
+1,2,7,9-Tetrachlorodibenzofuran	delta-Hexachlorocyclohexane	0.0013486998624750413	2
+2,4,6-Trichlorobiphenyl	delta-Hexachlorocyclohexane	0.00011230237744654759	1
+beta-Hexachlorocyclohexane	delta-Hexachlorocyclohexane	0.08308928507870389	26
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	delta-Hexachlorocyclohexane	0.9971817040809485	57
+Lindane	delta-Hexachlorocyclohexane	0.9978212858801224	60
+delta-Hexachlorocyclohexane	delta-Hexachlorocyclohexane	1.0	64
+epsilon-Hexachlorocyclohexane	delta-Hexachlorocyclohexane	0.9910499284084959	59
+Hexachlorobenzene	delta-Hexachlorocyclohexane	0.00014409398652398878	1
+2,4'-Dichlorodiphenyldichloroethylene	delta-Hexachlorocyclohexane	0.0006502385752357062	1
+2,4'-Dichlorodiphenyldichloroethane	delta-Hexachlorocyclohexane	0.17265541573902127	11
+2,4'-Dichlorodiphenyltrichloroethane	delta-Hexachlorocyclohexane	0.0005047223134570727	3
+2,4,4'-Trichlorobiphenyl	delta-Hexachlorocyclohexane	0.0001291885685307575	1
+2,3,3',4,5,6-Hexachlorobiphenyl	delta-Hexachlorocyclohexane	0.00011909867199405673	1
+cis-Prallethrin	delta-Hexachlorocyclohexane	0.009642191370475584	6
+trans-Prallethrin	delta-Hexachlorocyclohexane	0.029675825233905096	16
+cis-Resmethrin	delta-Hexachlorocyclohexane	0.011920421789076282	12
+cis-Tetramethrin	delta-Hexachlorocyclohexane	0.013153502505526337	4
+trans-Tetramethrin	delta-Hexachlorocyclohexane	0.0064656823897307905	4
+Fenpropathrin	delta-Hexachlorocyclohexane	0.042072976375979655	17
+cis-Phenothrin	delta-Hexachlorocyclohexane	7.013210321436818e-05	1
+cis-Cyphenothrin	delta-Hexachlorocyclohexane	0.027160646316792363	12
+Flucythrinate_isomer2	delta-Hexachlorocyclohexane	0.0014648130505463923	3
+cis-Fenvalerate	delta-Hexachlorocyclohexane	0.028123076223524942	4
+trans-Fenvalerate	delta-Hexachlorocyclohexane	0.026871810857826157	8
+Deltamethrin	delta-Hexachlorocyclohexane	0.005265663111740636	5
+Chlorpyrifos oxon	delta-Hexachlorocyclohexane	0.005602693478239058	5
+lambda-Cyhalothrin	delta-Hexachlorocyclohexane	0.0010786528627195564	1
+Tefluthrin	delta-Hexachlorocyclohexane	0.03949130187180253	4
+Transfluthrin	delta-Hexachlorocyclohexane	0.00289795113645829	7
+cis-Permethrin	delta-Hexachlorocyclohexane	0.01689428588670604	8
+trans-Permethrin	delta-Hexachlorocyclohexane	0.017297312039581698	6
+cis-Allethrin	delta-Hexachlorocyclohexane	0.04583431932707315	10
+trans-Allethrin	delta-Hexachlorocyclohexane	0.021437034100228073	9
+cis-Cypermethrin_isomer1	delta-Hexachlorocyclohexane	0.010511332503620676	8
+trans-Cypermethrin_isomer1	delta-Hexachlorocyclohexane	0.005674932928447298	4
+cis-Cypermethrin_isomer2	delta-Hexachlorocyclohexane	0.01504241468703219	9
+trans-Cypermethrin_isomer2	delta-Hexachlorocyclohexane	0.01354231565841894	8
+cis-Cyfluthrin_isomer1	delta-Hexachlorocyclohexane	0.008010198275749631	4
+trans-Cyfluthrin_isomer1	delta-Hexachlorocyclohexane	0.00798166968350657	7
+cis-Cyfluthrin_isomer2	delta-Hexachlorocyclohexane	0.004373544502134925	7
+trans-Cyfluthrin_Isomer2	delta-Hexachlorocyclohexane	0.0033256398037457284	5
+Estragole	delta-Hexachlorocyclohexane	0.0004496677134430681	1
+Benzyl benzoate	delta-Hexachlorocyclohexane	0.0338116792934244	6
+Benzyl cinnamate	delta-Hexachlorocyclohexane	0.04509397502635373	11
+Benzyl salicylate	delta-Hexachlorocyclohexane	0.0002718787910471686	1
+Camphor	delta-Hexachlorocyclohexane	0.005518790058459809	4
+Eucalyptol	delta-Hexachlorocyclohexane	0.03365130208426294	5
+Limonene	delta-Hexachlorocyclohexane	0.0028867440185146205	2
+Isomethyl-alpha-ionone	delta-Hexachlorocyclohexane	0.06056681360967292	7
+delta-Iraldeine	delta-Hexachlorocyclohexane	0.06878690741332821	4
+Cashmeran	delta-Hexachlorocyclohexane	0.04452492376017398	14
+Celestolide	delta-Hexachlorocyclohexane	0.004092658381560529	6
+Phantolide	delta-Hexachlorocyclohexane	0.014232952376927972	6
+Propham	delta-Hexachlorocyclohexane	0.0033786426194745613	1
+Thiobencarb	delta-Hexachlorocyclohexane	0.03876063615095414	9
+Linuron	delta-Hexachlorocyclohexane	0.02015581955149134	17
+Metobromuron	delta-Hexachlorocyclohexane	0.018953564227267378	8
+Monolinuron	delta-Hexachlorocyclohexane	0.0184746461219171	8
+Pirimicarb	delta-Hexachlorocyclohexane	0.0302782984374705	4
+Benalaxyl	delta-Hexachlorocyclohexane	0.006018216655174427	8
+Benzoximate	delta-Hexachlorocyclohexane	0.0059650474902470775	6
+Boscalid	delta-Hexachlorocyclohexane	0.0005790789108366001	3
+Butafenacil	delta-Hexachlorocyclohexane	0.0031259640778275276	2
+Myclobutanil	delta-Hexachlorocyclohexane	0.04995275427513287	23
+Oxadixyl	delta-Hexachlorocyclohexane	0.05632093059761968	16
+Picoxystrobin	delta-Hexachlorocyclohexane	0.07163638359673621	5
+Piperonyl butoxide	delta-Hexachlorocyclohexane	0.0023963246817632323	2
+Terbumeton	delta-Hexachlorocyclohexane	0.024726786572897473	11
+Rotenone	delta-Hexachlorocyclohexane	0.0007225387129842059	2
+Enilconazole	delta-Hexachlorocyclohexane	0.03808400418712284	15
+Acibenzolar-S-methyl	delta-Hexachlorocyclohexane	0.007996645046101985	3
+Bupirimate	delta-Hexachlorocyclohexane	0.05057107452676657	15
+Buprofezin	delta-Hexachlorocyclohexane	0.03787430822224006	13
+Carboxin	delta-Hexachlorocyclohexane	0.005895091833996928	4
+Ethofumesate	delta-Hexachlorocyclohexane	0.033012143587009386	18
+Fenamidone	delta-Hexachlorocyclohexane	0.005641055153174164	7
+Perylene	epsilon-Hexachlorocyclohexane	0.0006026403861762904	1
+Phenanthrene	epsilon-Hexachlorocyclohexane	0.00020276587932742637	1
+Anthracene	epsilon-Hexachlorocyclohexane	0.00023843826663261583	1
+Fluoranthene	epsilon-Hexachlorocyclohexane	0.0016823921490138401	1
+Pyrene	epsilon-Hexachlorocyclohexane	0.001995153122797419	1
+para-Terphenyl	epsilon-Hexachlorocyclohexane	0.0013656762406593977	1
+Benzo[b]naphtho[2,1-d]thiophene	epsilon-Hexachlorocyclohexane	0.0009363608521291759	1
+2,3-Benzofluorene	epsilon-Hexachlorocyclohexane	0.0022205673964917788	2
+Benzofluoranthene	epsilon-Hexachlorocyclohexane	0.00160543150015323	1
+Benzo(k)fluoranthene	epsilon-Hexachlorocyclohexane	0.0009142125494254015	1
+Indeno[1,2,3-cd]pyrene	epsilon-Hexachlorocyclohexane	0.006860756171207791	3
+Dibenzanthracene	epsilon-Hexachlorocyclohexane	0.007296158910894975	4
+Benzophenone	epsilon-Hexachlorocyclohexane	0.0034189279584077264	3
+4-Methylbenzophenone	epsilon-Hexachlorocyclohexane	0.013227342204109482	5
+1-Methylphenanthrene	epsilon-Hexachlorocyclohexane	0.005478829742613136	2
+Triclosan	epsilon-Hexachlorocyclohexane	0.014946281023738966	7
+Drometrizole	epsilon-Hexachlorocyclohexane	0.03840233924294431	8
+Enzacamene	epsilon-Hexachlorocyclohexane	0.15723815020604295	31
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	epsilon-Hexachlorocyclohexane	0.001610382046682829	2
+Octrizole	epsilon-Hexachlorocyclohexane	0.0028334956869944337	1
+1,2,7,9-Tetrachlorodibenzofuran	epsilon-Hexachlorocyclohexane	0.001132424573180634	1
+beta-Hexachlorocyclohexane	epsilon-Hexachlorocyclohexane	0.08388843310036266	25
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	epsilon-Hexachlorocyclohexane	0.9961693107217389	60
+Lindane	epsilon-Hexachlorocyclohexane	0.9951342521678775	62
+delta-Hexachlorocyclohexane	epsilon-Hexachlorocyclohexane	0.9910499284084959	59
+epsilon-Hexachlorocyclohexane	epsilon-Hexachlorocyclohexane	1.0	66
+2,4'-Dichlorodiphenyldichloroethylene	epsilon-Hexachlorocyclohexane	0.0009591076845570946	2
+2,4'-Dichlorodiphenyldichloroethane	epsilon-Hexachlorocyclohexane	0.1428399036638838	9
+2,4'-Dichlorodiphenyltrichloroethane	epsilon-Hexachlorocyclohexane	0.00044989829071190334	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	epsilon-Hexachlorocyclohexane	0.0001839466159806071	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	epsilon-Hexachlorocyclohexane	0.00017714672209434532	2
+2,3,3',4',5',6-Hexachlorobiphenyl	epsilon-Hexachlorocyclohexane	0.00021713666412808127	1
+cis-Prallethrin	epsilon-Hexachlorocyclohexane	0.011246176970869824	6
+trans-Prallethrin	epsilon-Hexachlorocyclohexane	0.04291197786423618	17
+cis-Resmethrin	epsilon-Hexachlorocyclohexane	0.009849655538273909	11
+trans-Resmethrin	epsilon-Hexachlorocyclohexane	0.0013806677295396437	3
+cis-Tetramethrin	epsilon-Hexachlorocyclohexane	0.013578946980787886	4
+trans-Tetramethrin	epsilon-Hexachlorocyclohexane	0.00754684892670206	4
+Bifenthrin	epsilon-Hexachlorocyclohexane	0.005989764735861975	3
+Fenpropathrin	epsilon-Hexachlorocyclohexane	0.03608836563790184	15
+cis-Phenothrin	epsilon-Hexachlorocyclohexane	0.0009770064915531245	3
+trans-Phenothrin	epsilon-Hexachlorocyclohexane	0.0009998702190284823	2
+cis-Cyphenothrin	epsilon-Hexachlorocyclohexane	0.024419505231028482	11
+Flucythrinate_isomer2	epsilon-Hexachlorocyclohexane	0.0013465264138105293	3
+cis-Fenvalerate	epsilon-Hexachlorocyclohexane	0.02505110663484201	4
+trans-Fenvalerate	epsilon-Hexachlorocyclohexane	0.02407078290738126	8
+Deltamethrin	epsilon-Hexachlorocyclohexane	0.005120517196930487	5
+Chlorpyrifos oxon	epsilon-Hexachlorocyclohexane	0.007118425425344728	4
+lambda-Cyhalothrin	epsilon-Hexachlorocyclohexane	0.0013710973922912981	1
+Tefluthrin	epsilon-Hexachlorocyclohexane	0.04534968552365445	5
+Transfluthrin	epsilon-Hexachlorocyclohexane	0.0019962854779939595	5
+cis-Permethrin	epsilon-Hexachlorocyclohexane	0.015805886993887415	7
+trans-Permethrin	epsilon-Hexachlorocyclohexane	0.016493292021678232	7
+cis-Allethrin	epsilon-Hexachlorocyclohexane	0.04933389088210487	10
+trans-Allethrin	epsilon-Hexachlorocyclohexane	0.02112440539362551	12
+cis-Cypermethrin_isomer1	epsilon-Hexachlorocyclohexane	0.011028402632533218	8
+trans-Cypermethrin_isomer1	epsilon-Hexachlorocyclohexane	0.00505926389224862	4
+cis-Cypermethrin_isomer2	epsilon-Hexachlorocyclohexane	0.015344902276630037	7
+trans-Cypermethrin_isomer2	epsilon-Hexachlorocyclohexane	0.01588612438345521	9
+cis-Cyfluthrin_isomer1	epsilon-Hexachlorocyclohexane	0.0072623710782211285	6
+trans-Cyfluthrin_isomer1	epsilon-Hexachlorocyclohexane	0.007749485783142571	10
+cis-Cyfluthrin_isomer2	epsilon-Hexachlorocyclohexane	0.004633806765960897	6
+trans-Cyfluthrin_Isomer2	epsilon-Hexachlorocyclohexane	0.003223025199908355	5
+Estragole	epsilon-Hexachlorocyclohexane	0.0004045318020243896	1
+Benzyl benzoate	epsilon-Hexachlorocyclohexane	0.04155705405200201	6
+Benzyl cinnamate	epsilon-Hexachlorocyclohexane	0.0539905256376643	11
+Benzyl salicylate	epsilon-Hexachlorocyclohexane	0.0009338660987187079	1
+Camphor	epsilon-Hexachlorocyclohexane	0.004851950351130801	4
+Eucalyptol	epsilon-Hexachlorocyclohexane	0.029944751617155718	5
+Limonene	epsilon-Hexachlorocyclohexane	0.002296806505824019	2
+Isomethyl-alpha-ionone	epsilon-Hexachlorocyclohexane	0.06372264784156287	7
+delta-Iraldeine	epsilon-Hexachlorocyclohexane	0.07111635705814925	4
+Cashmeran	epsilon-Hexachlorocyclohexane	0.04648766014935115	14
+Celestolide	epsilon-Hexachlorocyclohexane	0.004268030760358243	6
+Phantolide	epsilon-Hexachlorocyclohexane	0.014803849671912951	6
+Iprovalicarb isomer 2	epsilon-Hexachlorocyclohexane	0.0005612075461178024	2
+Propham	epsilon-Hexachlorocyclohexane	0.0022870879504797064	1
+Thiobencarb	epsilon-Hexachlorocyclohexane	0.03598940897091405	9
+Linuron	epsilon-Hexachlorocyclohexane	0.014748543845768661	15
+Metobromuron	epsilon-Hexachlorocyclohexane	0.015991659635976888	9
+Monolinuron	epsilon-Hexachlorocyclohexane	0.014602093567624614	8
+Pirimicarb	epsilon-Hexachlorocyclohexane	0.03202608005394522	4
+Benalaxyl	epsilon-Hexachlorocyclohexane	0.008721344167854087	9
+Benzoximate	epsilon-Hexachlorocyclohexane	0.006771664210380946	7
+Boscalid	epsilon-Hexachlorocyclohexane	0.006185086567249116	7
+Butafenacil	epsilon-Hexachlorocyclohexane	0.0036277227678194065	2
+Myclobutanil	epsilon-Hexachlorocyclohexane	0.0543201889492157	23
+Oxadixyl	epsilon-Hexachlorocyclohexane	0.055543657890425334	17
+Picoxystrobin	epsilon-Hexachlorocyclohexane	0.05190360574749115	6
+Piperonyl butoxide	epsilon-Hexachlorocyclohexane	0.0022880899452876347	2
+Terbumeton	epsilon-Hexachlorocyclohexane	0.025864679515413186	11
+Rotenone	epsilon-Hexachlorocyclohexane	0.0006212593913236758	2
+Enilconazole	epsilon-Hexachlorocyclohexane	0.043466552620225786	13
+Acibenzolar-S-methyl	epsilon-Hexachlorocyclohexane	0.009593287369012753	3
+Bupirimate	epsilon-Hexachlorocyclohexane	0.06250999344549128	14
+Buprofezin	epsilon-Hexachlorocyclohexane	0.0384063377464426	13
+Carboxin	epsilon-Hexachlorocyclohexane	0.005468895487496987	4
+Ethofumesate	epsilon-Hexachlorocyclohexane	0.02779875521831152	15
+Fenamidone	epsilon-Hexachlorocyclohexane	0.0059533976604853696	8
+Perylene	Pentachlorobenzene	0.019757127107049986	2
+Phenanthrene	Pentachlorobenzene	0.02157551324501777	2
+Anthracene	Pentachlorobenzene	0.022284451410117118	3
+Acenaphthene	Pentachlorobenzene	0.04403807117690641	2
+Fluoranthene	Pentachlorobenzene	0.03412494264501908	2
+Pyrene	Pentachlorobenzene	0.03548490028419529	2
+para-Terphenyl	Pentachlorobenzene	0.056297047061147326	3
+Benzo[b]naphtho[2,1-d]thiophene	Pentachlorobenzene	0.10056659862604163	7
+2,3-Benzofluorene	Pentachlorobenzene	0.07780306541284752	4
+Benzofluoranthene	Pentachlorobenzene	0.01686419330641668	2
+Benzo(k)fluoranthene	Pentachlorobenzene	0.01943588425154578	2
+Indeno[1,2,3-cd]pyrene	Pentachlorobenzene	0.020326556702641753	2
+Dibenzanthracene	Pentachlorobenzene	0.020097420484594546	2
+Benzophenone	Pentachlorobenzene	0.018780430867357808	3
+4-Methylbenzophenone	Pentachlorobenzene	0.010904134015798189	4
+2,4,6-Tribromophenol	Pentachlorobenzene	0.11313608767565092	6
+2,6-Dichloro-4-nitroaniline	Pentachlorobenzene	0.022020249702455436	10
+1-Methylphenanthrene	Pentachlorobenzene	0.1153605290875779	4
+Triclosan	Pentachlorobenzene	0.38170638756638264	18
+Drometrizole	Pentachlorobenzene	0.09942697260104597	4
+Enzacamene	Pentachlorobenzene	0.025183608577693896	6
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Pentachlorobenzene	0.0002981108778163548	1
+1,2,7,9-Tetrachlorodibenzofuran	Pentachlorobenzene	0.0392397098161905	8
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Pentachlorobenzene	0.5800477218335152	19
+2,4,6-Trichlorobiphenyl	Pentachlorobenzene	0.4485238889739999	16
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Pentachlorobenzene	0.3173068428752222	20
+Mirex	Pentachlorobenzene	0.0011761564020718648	2
+Pentachlorobenzene	Pentachlorobenzene	1.0	43
+Hexachlorobenzene	Pentachlorobenzene	0.7746979294081927	22
+2,4'-Dichlorodiphenyldichloroethylene	Pentachlorobenzene	0.4808106374197776	21
+2,4'-Dichlorodiphenyldichloroethane	Pentachlorobenzene	0.005513950134198274	3
+2,4'-Dichlorodiphenyltrichloroethane	Pentachlorobenzene	0.018149297525326114	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Pentachlorobenzene	0.1573248903130227	8
+2,4,4'-Trichlorobiphenyl	Pentachlorobenzene	0.4135557659104127	13
+2,2',4,5,5'-Pentachlorobiphenyl	Pentachlorobenzene	0.6045297286136223	22
+2,3',4,4',5-Pentachlorobiphenyl	Pentachlorobenzene	0.49731319857259565	18
+2,2',3,4,4',5'-Hexachlorobiphenyl	Pentachlorobenzene	0.5767348799698256	24
+2,2',4,4',5,5'-Hexachlorobiphenyl	Pentachlorobenzene	0.040558226875602135	10
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Pentachlorobenzene	0.5608913901302097	21
+2,2',5,5'-Tetrachlorobiphenyl	Pentachlorobenzene	0.6146755333423075	20
+2,3',4,6-Tetrachlorobiphenyl	Pentachlorobenzene	0.51426599849222	20
+2,3',5',6-Tetrachlorobiphenyl	Pentachlorobenzene	0.5376356579035267	18
+2,2',3,4',5-Pentachlorobiphenyl	Pentachlorobenzene	0.6384950651753929	22
+2,3,3',4,5-Pentachlorobiphenyl	Pentachlorobenzene	0.5084159444985893	18
+3,3',4,5,5'-Pentachlorobiphenyl	Pentachlorobenzene	0.4953621970562452	17
+2,3',4,4',5',6-Hexachlorobiphenyl	Pentachlorobenzene	0.5263945292137611	24
+2,3,3',4,5,6-Hexachlorobiphenyl	Pentachlorobenzene	0.524466648524202	23
+2,3,3',4',5',6-Hexachlorobiphenyl	Pentachlorobenzene	0.5184362655469649	25
+2,3,3',4',5,6-Hexachlorobiphenyl	Pentachlorobenzene	0.4626492585964486	15
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Pentachlorobenzene	0.483199417089809	21
+cis-Prallethrin	Pentachlorobenzene	0.00780077704428849	6
+trans-Prallethrin	Pentachlorobenzene	0.003669133510119026	2
+trans-Resmethrin	Pentachlorobenzene	0.0007251568919160561	1
+cis-Phenothrin	Pentachlorobenzene	0.006907170340873178	3
+trans-Phenothrin	Pentachlorobenzene	0.005835403842856946	2
+Chlorpyrifos oxon	Pentachlorobenzene	0.05604732320175966	9
+Transfluthrin	Pentachlorobenzene	0.012769330657808985	3
+cis-Allethrin	Pentachlorobenzene	0.00601974575241569	4
+trans-Allethrin	Pentachlorobenzene	0.0011193064023982656	1
+trans-Cypermethrin_isomer1	Pentachlorobenzene	0.002527554069235028	1
+trans-Cypermethrin_isomer2	Pentachlorobenzene	0.0016511464096730436	1
+trans-Cyfluthrin_Isomer2	Pentachlorobenzene	0.002404315502196167	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Pentachlorobenzene	0.08041278670337282	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Pentachlorobenzene	0.07110336505491692	14
+Estragole	Pentachlorobenzene	0.22492191585198343	6
+Benzyl cinnamate	Pentachlorobenzene	0.0017896406744342629	1
+Camphor	Pentachlorobenzene	0.005570245395978594	1
+Eucalyptol	Pentachlorobenzene	0.030788053316574332	2
+Limonene	Pentachlorobenzene	0.024295477027958496	3
+delta-Iraldeine	Pentachlorobenzene	0.005114756248684424	2
+Safrole	Pentachlorobenzene	0.1275818122909468	6
+Cashmeran	Pentachlorobenzene	0.05419275341235388	4
+Phantolide	Pentachlorobenzene	0.002365468119727195	1
+Iprovalicarb isomer 2	Pentachlorobenzene	0.0020982126515290255	2
+Propoxur	Pentachlorobenzene	0.0005085189687026225	1
+Thiobencarb	Pentachlorobenzene	0.02754939735832128	3
+Isoprocarb	Pentachlorobenzene	0.053403545846292914	4
+Linuron	Pentachlorobenzene	0.06398630297857756	12
+Metobromuron	Pentachlorobenzene	0.004663929852637134	5
+Monolinuron	Pentachlorobenzene	0.02707131584421272	7
+Pirimicarb	Pentachlorobenzene	0.016149668647465084	1
+Benalaxyl	Pentachlorobenzene	0.0014501108432495634	1
+Boscalid	Pentachlorobenzene	0.052069171538724396	5
+Myclobutanil	Pentachlorobenzene	0.009825012524736167	3
+Oxadixyl	Pentachlorobenzene	0.0005653669280898165	1
+Picoxystrobin	Pentachlorobenzene	0.028287226677084252	2
+Terbumeton	Pentachlorobenzene	0.0025235419766635706	2
+Rotenone	Pentachlorobenzene	0.0007256544478019893	1
+Enilconazole	Pentachlorobenzene	0.009586728923266185	4
+Bupirimate	Pentachlorobenzene	0.03725963560659005	4
+Carboxin	Pentachlorobenzene	0.0011964134521663269	1
+Ethofumesate	Pentachlorobenzene	0.043250559493766515	5
+Fenamidone	Pentachlorobenzene	0.0012026254671697182	1
+Perylene	Hexachlorobenzene	0.0022473490727107207	1
+Phenanthrene	Hexachlorobenzene	0.0015291935133674253	1
+Anthracene	Hexachlorobenzene	0.0052347864331388945	2
+Acenaphthene	Hexachlorobenzene	0.0024073098923437994	1
+Fluoranthene	Hexachlorobenzene	0.0031399745638010556	1
+Pyrene	Hexachlorobenzene	0.0031061445952257024	1
+para-Terphenyl	Hexachlorobenzene	0.012034734725633477	2
+Benzo[b]naphtho[2,1-d]thiophene	Hexachlorobenzene	0.07431296444338843	4
+2,3-Benzofluorene	Hexachlorobenzene	0.01126907594068732	3
+Benzofluoranthene	Hexachlorobenzene	0.008149300315682029	2
+Benzo(k)fluoranthene	Hexachlorobenzene	0.002288468727529997	1
+Indeno[1,2,3-cd]pyrene	Hexachlorobenzene	0.0019980137938721706	1
+Dibenzanthracene	Hexachlorobenzene	0.002619660038754836	1
+Benzophenone	Hexachlorobenzene	0.008250955576025827	2
+4-Methylbenzophenone	Hexachlorobenzene	0.018020755655145146	3
+2,4,6-Tribromophenol	Hexachlorobenzene	0.09917137953174263	6
+2,6-Dichloro-4-nitroaniline	Hexachlorobenzene	0.006174753827283636	6
+1-Methylphenanthrene	Hexachlorobenzene	0.018908393296703227	3
+Triclosan	Hexachlorobenzene	0.4059406377086149	16
+Drometrizole	Hexachlorobenzene	0.057369479266195234	2
+Enzacamene	Hexachlorobenzene	0.029089269741988853	4
+1,2,7,9-Tetrachlorodibenzofuran	Hexachlorobenzene	0.03913678669493343	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Hexachlorobenzene	0.8043472277204046	24
+2,4,6-Trichlorobiphenyl	Hexachlorobenzene	0.4333120958717188	10
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Hexachlorobenzene	0.43500074349288875	25
+Mirex	Hexachlorobenzene	0.001475686067348386	2
+delta-Hexachlorocyclohexane	Hexachlorobenzene	0.00014409398652398878	1
+Pentachlorobenzene	Hexachlorobenzene	0.7746979294081927	22
+Hexachlorobenzene	Hexachlorobenzene	1.0	40
+2,4'-Dichlorodiphenyldichloroethylene	Hexachlorobenzene	0.5359050215970828	16
+2,4'-Dichlorodiphenyltrichloroethane	Hexachlorobenzene	0.0008786425847990447	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Hexachlorobenzene	0.1717588832937719	7
+2,4,4'-Trichlorobiphenyl	Hexachlorobenzene	0.38854544818866094	8
+2,2',4,5,5'-Pentachlorobiphenyl	Hexachlorobenzene	0.7405650443491631	21
+2,3',4,4',5-Pentachlorobiphenyl	Hexachlorobenzene	0.5719763107844674	15
+2,2',3,4,4',5'-Hexachlorobiphenyl	Hexachlorobenzene	0.7327263271794349	25
+2,2',4,4',5,5'-Hexachlorobiphenyl	Hexachlorobenzene	0.01661349773248836	15
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Hexachlorobenzene	0.7467419102049166	24
+2,2',5,5'-Tetrachlorobiphenyl	Hexachlorobenzene	0.7123672325231798	15
+2,3',4,6-Tetrachlorobiphenyl	Hexachlorobenzene	0.5584717533887184	14
+2,3',5',6-Tetrachlorobiphenyl	Hexachlorobenzene	0.6022556710271049	14
+2,2',3,4',5-Pentachlorobiphenyl	Hexachlorobenzene	0.7794429463442949	21
+2,3,3',4,5-Pentachlorobiphenyl	Hexachlorobenzene	0.5915627935556569	15
+3,3',4,5,5'-Pentachlorobiphenyl	Hexachlorobenzene	0.5674390267810794	14
+2,3',4,4',5',6-Hexachlorobiphenyl	Hexachlorobenzene	0.6591272535439028	25
+2,3,3',4,5,6-Hexachlorobiphenyl	Hexachlorobenzene	0.6489210525763874	25
+2,3,3',4',5',6-Hexachlorobiphenyl	Hexachlorobenzene	0.6500600972789998	25
+2,3,3',4',5,6-Hexachlorobiphenyl	Hexachlorobenzene	0.6053155144479013	17
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Hexachlorobenzene	0.6519228124591175	24
+cis-Prallethrin	Hexachlorobenzene	0.007220839546199984	5
+trans-Prallethrin	Hexachlorobenzene	0.05627206815291577	4
+trans-Resmethrin	Hexachlorobenzene	0.0047168027292639235	5
+cis-Tetramethrin	Hexachlorobenzene	0.006584794788076274	3
+trans-Tetramethrin	Hexachlorobenzene	0.006424350085433042	1
+Bifenthrin	Hexachlorobenzene	0.03831010946619976	2
+cis-Phenothrin	Hexachlorobenzene	0.04401738505425326	6
+trans-Phenothrin	Hexachlorobenzene	0.03858275610941801	5
+Chlorpyrifos oxon	Hexachlorobenzene	0.12830417634702623	11
+Transfluthrin	Hexachlorobenzene	0.0048509542848665065	2
+cis-Allethrin	Hexachlorobenzene	0.04072531757872615	10
+trans-Allethrin	Hexachlorobenzene	0.002135771711138655	3
+trans-Cypermethrin_isomer1	Hexachlorobenzene	0.002549745378345973	1
+trans-Cypermethrin_isomer2	Hexachlorobenzene	0.00020052478888964197	1
+cis-Cyfluthrin_isomer1	Hexachlorobenzene	0.0004709107475091876	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Hexachlorobenzene	0.07609619232569965	9
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Hexachlorobenzene	0.03767910784656636	11
+Estragole	Hexachlorobenzene	0.2816264496832031	4
+Benzyl cinnamate	Hexachlorobenzene	0.0019381248885214453	1
+Eucalyptol	Hexachlorobenzene	0.050171902804727914	2
+Limonene	Hexachlorobenzene	0.04408374865328258	3
+delta-Iraldeine	Hexachlorobenzene	0.011414889562135318	2
+Safrole	Hexachlorobenzene	0.1831302267668988	4
+Cashmeran	Hexachlorobenzene	0.075057297331641	4
+Phantolide	Hexachlorobenzene	0.004131401501585832	1
+Iprovalicarb isomer 2	Hexachlorobenzene	0.036643728075818886	4
+Propoxur	Hexachlorobenzene	0.0012735178566126947	1
+Pyraclostrobin	Hexachlorobenzene	0.0003225690976420435	1
+Thiobencarb	Hexachlorobenzene	0.03781781576863265	3
+Isoprocarb	Hexachlorobenzene	0.011001037474665212	2
+Linuron	Hexachlorobenzene	0.034811348479296685	12
+Metobromuron	Hexachlorobenzene	0.007090789483853524	6
+Monolinuron	Hexachlorobenzene	0.014051083593867732	3
+Benalaxyl	Hexachlorobenzene	0.0009105051601250171	1
+Boscalid	Hexachlorobenzene	0.07558367956100656	7
+Myclobutanil	Hexachlorobenzene	0.0024229756631842427	1
+Picoxystrobin	Hexachlorobenzene	0.030102898925255923	2
+Terbumeton	Hexachlorobenzene	0.0035599437730328264	2
+Rotenone	Hexachlorobenzene	0.0009683018366295808	2
+Enilconazole	Hexachlorobenzene	0.005784936034075776	1
+Fenamidone	Hexachlorobenzene	0.00481561807356803	1
+Benzo[b]naphtho[2,1-d]thiophene	2,4'-Dichlorodiphenyldichloroethylene	0.04544282890755263	5
+Benzophenone	2,4'-Dichlorodiphenyldichloroethylene	0.00014746487459311007	1
+4-Methylbenzophenone	2,4'-Dichlorodiphenyldichloroethylene	0.0005913200955358729	1
+2,4,6-Tribromophenol	2,4'-Dichlorodiphenyldichloroethylene	0.02104454279757568	7
+2,6-Dichloro-4-nitroaniline	2,4'-Dichlorodiphenyldichloroethylene	0.003990511136093737	5
+Triclosan	2,4'-Dichlorodiphenyldichloroethylene	0.66509105228917	20
+Drometrizole	2,4'-Dichlorodiphenyldichloroethylene	0.07084936314917084	2
+Enzacamene	2,4'-Dichlorodiphenyldichloroethylene	0.005466879411748298	3
+1,2,7,9-Tetrachlorodibenzofuran	2,4'-Dichlorodiphenyldichloroethylene	0.043364627935044205	10
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.6760069588425375	21
+2,4,6-Trichlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.896975605424052	14
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.4458732434665633	17
+Mirex	2,4'-Dichlorodiphenyldichloroethylene	0.01329918467947194	3
+beta-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethylene	0.0010098228177170816	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethylene	0.0006601225077538208	1
+Lindane	2,4'-Dichlorodiphenyldichloroethylene	0.0008089673399791542	1
+delta-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethylene	0.0006502385752357062	1
+epsilon-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethylene	0.0009591076845570946	2
+Pentachlorobenzene	2,4'-Dichlorodiphenyldichloroethylene	0.4808106374197776	21
+Hexachlorobenzene	2,4'-Dichlorodiphenyldichloroethylene	0.5359050215970828	16
+2,4'-Dichlorodiphenyldichloroethylene	2,4'-Dichlorodiphenyldichloroethylene	1.0	46
+2,4'-Dichlorodiphenyldichloroethane	2,4'-Dichlorodiphenyldichloroethylene	0.00013860794913674016	1
+2,4'-Dichlorodiphenyltrichloroethane	2,4'-Dichlorodiphenyldichloroethylene	0.0023503611242680317	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyldichloroethylene	0.017351070241431784	7
+2,4,4'-Trichlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.8963096270912201	13
+2,2',4,5,5'-Pentachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.9070883207606866	22
+2,3',4,4',5-Pentachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.9414108399469251	19
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.8601258735913946	22
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.003293607520865014	9
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.7641798373838772	21
+2,2',5,5'-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.9037640688926135	28
+2,3',4,6-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.9623411842033343	27
+2,3',5',6-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.974893212632008	25
+2,2',3,4',5-Pentachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.8774108036446048	23
+2,3,3',4,5-Pentachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.9403129523510086	20
+3,3',4,5,5'-Pentachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.9324540882831643	18
+2,3',4,4',5',6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.8563910827059005	20
+2,3,3',4,5,6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.8654978713556449	25
+2,3,3',4',5',6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.8526725422594769	23
+2,3,3',4',5,6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.8672970362375451	15
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethylene	0.7534967783900383	23
+cis-Prallethrin	2,4'-Dichlorodiphenyldichloroethylene	0.012916642339510748	13
+trans-Prallethrin	2,4'-Dichlorodiphenyldichloroethylene	0.024999412115518895	12
+trans-Resmethrin	2,4'-Dichlorodiphenyldichloroethylene	0.0033197873370314646	7
+cis-Tetramethrin	2,4'-Dichlorodiphenyldichloroethylene	0.0023598381607388245	4
+trans-Tetramethrin	2,4'-Dichlorodiphenyldichloroethylene	0.0018110715447547208	3
+Bifenthrin	2,4'-Dichlorodiphenyldichloroethylene	0.0013700479642903397	2
+cis-Phenothrin	2,4'-Dichlorodiphenyldichloroethylene	0.006948026595124666	11
+trans-Phenothrin	2,4'-Dichlorodiphenyldichloroethylene	0.006627754459994052	11
+Deltamethrin	2,4'-Dichlorodiphenyldichloroethylene	0.00034112016503242727	1
+Chlorpyrifos oxon	2,4'-Dichlorodiphenyldichloroethylene	0.05808919510694962	14
+Transfluthrin	2,4'-Dichlorodiphenyldichloroethylene	0.030450027928873028	6
+cis-Permethrin	2,4'-Dichlorodiphenyldichloroethylene	0.01610112605493746	6
+trans-Permethrin	2,4'-Dichlorodiphenyldichloroethylene	0.016245052299085662	6
+cis-Allethrin	2,4'-Dichlorodiphenyldichloroethylene	0.014318785831794864	10
+trans-Allethrin	2,4'-Dichlorodiphenyldichloroethylene	0.011444069620016692	10
+cis-Cypermethrin_isomer1	2,4'-Dichlorodiphenyldichloroethylene	0.003653886279145451	5
+trans-Cypermethrin_isomer1	2,4'-Dichlorodiphenyldichloroethylene	0.0056932471577688035	7
+cis-Cypermethrin_isomer2	2,4'-Dichlorodiphenyldichloroethylene	0.0037187709336517698	6
+trans-Cypermethrin_isomer2	2,4'-Dichlorodiphenyldichloroethylene	0.005969850919031922	6
+cis-Cyfluthrin_isomer1	2,4'-Dichlorodiphenyldichloroethylene	0.004240278316967024	6
+trans-Cyfluthrin_isomer1	2,4'-Dichlorodiphenyldichloroethylene	0.0043982006299785655	6
+cis-Cyfluthrin_isomer2	2,4'-Dichlorodiphenyldichloroethylene	0.0016712480763170464	2
+trans-Cyfluthrin_Isomer2	2,4'-Dichlorodiphenyldichloroethylene	0.0011562642251994628	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyldichloroethylene	0.03339073064906708	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyldichloroethylene	0.030245184309627166	9
+Estragole	2,4'-Dichlorodiphenyldichloroethylene	0.016550847055602343	2
+Benzyl cinnamate	2,4'-Dichlorodiphenyldichloroethylene	0.0007410506314901752	2
+Camphor	2,4'-Dichlorodiphenyldichloroethylene	0.004079468825978652	1
+Eucalyptol	2,4'-Dichlorodiphenyldichloroethylene	0.002372155333658704	1
+Limonene	2,4'-Dichlorodiphenyldichloroethylene	0.0014495683401846615	2
+Safrole	2,4'-Dichlorodiphenyldichloroethylene	0.0183309625495068	4
+Cashmeran	2,4'-Dichlorodiphenyldichloroethylene	0.005188309243823991	2
+Phantolide	2,4'-Dichlorodiphenyldichloroethylene	0.00015289715681271175	1
+Iprovalicarb isomer 2	2,4'-Dichlorodiphenyldichloroethylene	0.01107163288836354	9
+Thiobencarb	2,4'-Dichlorodiphenyldichloroethylene	0.002662543027776359	2
+Isoprocarb	2,4'-Dichlorodiphenyldichloroethylene	0.04371569947390398	4
+Linuron	2,4'-Dichlorodiphenyldichloroethylene	0.011511876548123483	13
+Metobromuron	2,4'-Dichlorodiphenyldichloroethylene	0.010140520675356382	5
+Monolinuron	2,4'-Dichlorodiphenyldichloroethylene	0.014820274764330567	2
+Pirimicarb	2,4'-Dichlorodiphenyldichloroethylene	0.0013548840078011967	1
+Benalaxyl	2,4'-Dichlorodiphenyldichloroethylene	0.0010467369179248426	1
+Benzoximate	2,4'-Dichlorodiphenyldichloroethylene	0.0160368083876215	9
+Boscalid	2,4'-Dichlorodiphenyldichloroethylene	0.009529471522585408	8
+Myclobutanil	2,4'-Dichlorodiphenyldichloroethylene	0.008014205537949615	5
+Oxadixyl	2,4'-Dichlorodiphenyldichloroethylene	0.009846232885556087	2
+Picoxystrobin	2,4'-Dichlorodiphenyldichloroethylene	0.005573521868421809	3
+Terbumeton	2,4'-Dichlorodiphenyldichloroethylene	0.00011414294547612265	1
+Enilconazole	2,4'-Dichlorodiphenyldichloroethylene	0.002401667914862534	6
+Bupirimate	2,4'-Dichlorodiphenyldichloroethylene	0.0008406629501247175	2
+Buprofezin	2,4'-Dichlorodiphenyldichloroethylene	5.08439531198571e-05	1
+Carboxin	2,4'-Dichlorodiphenyldichloroethylene	9.72027230594894e-05	1
+Ethofumesate	2,4'-Dichlorodiphenyldichloroethylene	0.003095616709458623	5
+Fenamidone	2,4'-Dichlorodiphenyldichloroethylene	0.0008733064074341988	3
+Perylene	2,4'-Dichlorodiphenyldichloroethane	0.013157945063149563	2
+Phenanthrene	2,4'-Dichlorodiphenyldichloroethane	0.042599118853282325	3
+Anthracene	2,4'-Dichlorodiphenyldichloroethane	0.06033636526714329	4
+Acenaphthene	2,4'-Dichlorodiphenyldichloroethane	0.0048968846247332215	1
+Fluoranthene	2,4'-Dichlorodiphenyldichloroethane	0.06405821191514825	4
+Pyrene	2,4'-Dichlorodiphenyldichloroethane	0.07662634472754237	3
+para-Terphenyl	2,4'-Dichlorodiphenyldichloroethane	0.020016475451650268	2
+Benzo[b]naphtho[2,1-d]thiophene	2,4'-Dichlorodiphenyldichloroethane	0.007544930216943077	1
+2,3-Benzofluorene	2,4'-Dichlorodiphenyldichloroethane	0.0007845925912899859	2
+Benzofluoranthene	2,4'-Dichlorodiphenyldichloroethane	0.0097269646850359	1
+Benzo(k)fluoranthene	2,4'-Dichlorodiphenyldichloroethane	0.012237653216959892	2
+Indeno[1,2,3-cd]pyrene	2,4'-Dichlorodiphenyldichloroethane	0.01893436400084559	3
+Dibenzanthracene	2,4'-Dichlorodiphenyldichloroethane	0.0115434732502578	3
+Dicofol	2,4'-Dichlorodiphenyldichloroethane	0.002012737429080792	1
+Benzophenone	2,4'-Dichlorodiphenyldichloroethane	0.004103717379576695	2
+4-Methylbenzophenone	2,4'-Dichlorodiphenyldichloroethane	0.00986772390505048	4
+2,4,6-Tribromophenol	2,4'-Dichlorodiphenyldichloroethane	0.0020568688649621625	1
+2,6-Dichloro-4-nitroaniline	2,4'-Dichlorodiphenyldichloroethane	0.019152869609908835	3
+1-Methylphenanthrene	2,4'-Dichlorodiphenyldichloroethane	0.0029878989261543937	2
+Triclosan	2,4'-Dichlorodiphenyldichloroethane	0.02296479361400601	9
+Drometrizole	2,4'-Dichlorodiphenyldichloroethane	0.00039364465444558487	1
+Enzacamene	2,4'-Dichlorodiphenyldichloroethane	0.06986983777559728	18
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	2,4'-Dichlorodiphenyldichloroethane	0.002232695944708923	4
+Octrizole	2,4'-Dichlorodiphenyldichloroethane	0.002791860327135625	1
+1,2,7,9-Tetrachlorodibenzofuran	2,4'-Dichlorodiphenyldichloroethane	0.042969916213793716	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00014459470330678673	1
+2,4,6-Trichlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.0005088158165598561	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.000687481016999059	2
+beta-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethane	0.04713817328898086	17
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethane	0.15875228343558762	10
+Lindane	2,4'-Dichlorodiphenyldichloroethane	0.16057218817880758	10
+delta-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethane	0.17265541573902127	11
+epsilon-Hexachlorocyclohexane	2,4'-Dichlorodiphenyldichloroethane	0.1428399036638838	9
+Pentachlorobenzene	2,4'-Dichlorodiphenyldichloroethane	0.005513950134198274	3
+2,4'-Dichlorodiphenyldichloroethylene	2,4'-Dichlorodiphenyldichloroethane	0.00013860794913674016	1
+2,4'-Dichlorodiphenyldichloroethane	2,4'-Dichlorodiphenyldichloroethane	1.0	45
+2,4'-Dichlorodiphenyltrichloroethane	2,4'-Dichlorodiphenyldichloroethane	0.011950101598140066	10
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyldichloroethane	0.05477313463798118	8
+2,4,4'-Trichlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.0005341774291297368	2
+2,2',4,5,5'-Pentachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00014744536142268188	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.004503355103238155	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	9.151970464457896e-05	1
+2,2',5,5'-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00034216183961345364	1
+2,3',4,6-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00046124924010044755	1
+2,3',5',6-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00044951070983905345	1
+2,3',4,4',5',6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00020257715140107105	1
+2,3,3',4',5',6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00013952962688051348	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,4'-Dichlorodiphenyldichloroethane	0.00024113764043739161	1
+cis-Prallethrin	2,4'-Dichlorodiphenyldichloroethane	0.009228354411234983	4
+trans-Prallethrin	2,4'-Dichlorodiphenyldichloroethane	0.0016401615574403532	7
+cis-Resmethrin	2,4'-Dichlorodiphenyldichloroethane	0.002333408360637325	6
+cis-Tetramethrin	2,4'-Dichlorodiphenyldichloroethane	0.026743149775712866	9
+trans-Tetramethrin	2,4'-Dichlorodiphenyldichloroethane	0.01164466627359746	2
+Bifenthrin	2,4'-Dichlorodiphenyldichloroethane	0.0015991594525753342	4
+Fenpropathrin	2,4'-Dichlorodiphenyldichloroethane	0.0037689456775603725	3
+cis-Phenothrin	2,4'-Dichlorodiphenyldichloroethane	0.0008069348627209169	2
+trans-Phenothrin	2,4'-Dichlorodiphenyldichloroethane	0.0026720063045255903	1
+cis-Cyphenothrin	2,4'-Dichlorodiphenyldichloroethane	0.0007310290017013161	4
+Flucythrinate_isomer1	2,4'-Dichlorodiphenyldichloroethane	0.009997100698453327	1
+Flucythrinate_isomer2	2,4'-Dichlorodiphenyldichloroethane	0.00872479484863174	2
+cis-Fenvalerate	2,4'-Dichlorodiphenyldichloroethane	0.0008746426117113223	1
+trans-Fenvalerate	2,4'-Dichlorodiphenyldichloroethane	0.000511003204785571	1
+Deltamethrin	2,4'-Dichlorodiphenyldichloroethane	0.005674644393234361	7
+Chlorpyrifos oxon	2,4'-Dichlorodiphenyldichloroethane	0.5874175823262535	18
+lambda-Cyhalothrin	2,4'-Dichlorodiphenyldichloroethane	0.0006839664947076233	1
+Tefluthrin	2,4'-Dichlorodiphenyldichloroethane	0.0018819838549084514	2
+Transfluthrin	2,4'-Dichlorodiphenyldichloroethane	0.0024086499995219033	5
+cis-Permethrin	2,4'-Dichlorodiphenyldichloroethane	9.106590821866517e-05	1
+cis-Allethrin	2,4'-Dichlorodiphenyldichloroethane	0.004087926063099374	7
+trans-Allethrin	2,4'-Dichlorodiphenyldichloroethane	0.005691901032074944	6
+cis-Cypermethrin_isomer1	2,4'-Dichlorodiphenyldichloroethane	0.0005304221597924453	3
+trans-Cypermethrin_isomer1	2,4'-Dichlorodiphenyldichloroethane	0.004618193485620381	3
+cis-Cypermethrin_isomer2	2,4'-Dichlorodiphenyldichloroethane	0.0007250881128479458	5
+trans-Cypermethrin_isomer2	2,4'-Dichlorodiphenyldichloroethane	0.0038240362981561	8
+cis-Cyfluthrin_isomer1	2,4'-Dichlorodiphenyldichloroethane	0.004829769286043489	4
+trans-Cyfluthrin_isomer1	2,4'-Dichlorodiphenyldichloroethane	0.004499134692494162	3
+cis-Cyfluthrin_isomer2	2,4'-Dichlorodiphenyldichloroethane	0.002759543039115335	7
+trans-Cyfluthrin_Isomer2	2,4'-Dichlorodiphenyldichloroethane	0.0036316998623170246	8
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyldichloroethane	0.05633869987590883	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyldichloroethane	0.06625563425324443	13
+Estragole	2,4'-Dichlorodiphenyldichloroethane	0.00010686292633445415	1
+Benzyl benzoate	2,4'-Dichlorodiphenyldichloroethane	0.017960900227330292	3
+Benzyl cinnamate	2,4'-Dichlorodiphenyldichloroethane	0.04939287877197562	8
+Benzyl salicylate	2,4'-Dichlorodiphenyldichloroethane	0.08352749959265457	3
+Camphor	2,4'-Dichlorodiphenyldichloroethane	0.00014742694535641715	1
+Eucalyptol	2,4'-Dichlorodiphenyldichloroethane	0.006788230404504523	3
+Coumarin	2,4'-Dichlorodiphenyldichloroethane	0.00017403997362824	1
+Limonene	2,4'-Dichlorodiphenyldichloroethane	0.0004836733796732545	2
+Isomethyl-alpha-ionone	2,4'-Dichlorodiphenyldichloroethane	0.04362739694978785	7
+delta-Iraldeine	2,4'-Dichlorodiphenyldichloroethane	0.006659450360981843	5
+Safrole	2,4'-Dichlorodiphenyldichloroethane	0.00047499439373142817	2
+Cashmeran	2,4'-Dichlorodiphenyldichloroethane	0.045290601355912834	11
+Celestolide	2,4'-Dichlorodiphenyldichloroethane	0.018199646205964776	7
+Phantolide	2,4'-Dichlorodiphenyldichloroethane	0.028597314161327922	9
+Propham	2,4'-Dichlorodiphenyldichloroethane	0.010281559435755233	4
+Propoxur	2,4'-Dichlorodiphenyldichloroethane	0.0005352015001673031	1
+Thiobencarb	2,4'-Dichlorodiphenyldichloroethane	0.01971601457714733	5
+Isoprocarb	2,4'-Dichlorodiphenyldichloroethane	0.00018851079407627977	1
+Linuron	2,4'-Dichlorodiphenyldichloroethane	0.08171107310082915	21
+Metobromuron	2,4'-Dichlorodiphenyldichloroethane	0.029509793034788664	7
+Monolinuron	2,4'-Dichlorodiphenyldichloroethane	0.08096843634401947	11
+Pirimicarb	2,4'-Dichlorodiphenyldichloroethane	0.01230225873971615	3
+Benalaxyl	2,4'-Dichlorodiphenyldichloroethane	0.0028592907684475864	3
+Benzoximate	2,4'-Dichlorodiphenyldichloroethane	0.000705535034193587	3
+Boscalid	2,4'-Dichlorodiphenyldichloroethane	0.02711258349312493	8
+Myclobutanil	2,4'-Dichlorodiphenyldichloroethane	0.17581641893029246	14
+Oxadixyl	2,4'-Dichlorodiphenyldichloroethane	0.001527268319641317	5
+Picoxystrobin	2,4'-Dichlorodiphenyldichloroethane	0.1405577005918383	5
+Piperonyl butoxide	2,4'-Dichlorodiphenyldichloroethane	0.0009166569995982953	2
+Terbumeton	2,4'-Dichlorodiphenyldichloroethane	0.009559171026588298	6
+Rotenone	2,4'-Dichlorodiphenyldichloroethane	0.013481712819154796	5
+Enilconazole	2,4'-Dichlorodiphenyldichloroethane	0.021368804954253615	7
+Acibenzolar-S-methyl	2,4'-Dichlorodiphenyldichloroethane	0.0015354298747379226	1
+Bupirimate	2,4'-Dichlorodiphenyldichloroethane	0.04401457066348426	12
+Buprofezin	2,4'-Dichlorodiphenyldichloroethane	0.010227055999553793	10
+Ethofumesate	2,4'-Dichlorodiphenyldichloroethane	0.07507276547873777	13
+Fenamidone	2,4'-Dichlorodiphenyldichloroethane	0.02926724665280256	9
+Perylene	2,4'-Dichlorodiphenyltrichloroethane	0.013347565755229026	3
+Phenanthrene	2,4'-Dichlorodiphenyltrichloroethane	0.008773776036596565	2
+Anthracene	2,4'-Dichlorodiphenyltrichloroethane	0.00907128708066628	2
+Acenaphthene	2,4'-Dichlorodiphenyltrichloroethane	0.005876213432450797	2
+Fluoranthene	2,4'-Dichlorodiphenyltrichloroethane	0.010248151654690047	2
+Pyrene	2,4'-Dichlorodiphenyltrichloroethane	0.009980021565375377	2
+para-Terphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.015274722110861413	4
+Benzo[b]naphtho[2,1-d]thiophene	2,4'-Dichlorodiphenyltrichloroethane	0.00720008516031902	2
+2,3-Benzofluorene	2,4'-Dichlorodiphenyltrichloroethane	0.0008757435968098062	2
+Benzofluoranthene	2,4'-Dichlorodiphenyltrichloroethane	0.00845383734622028	1
+Benzo(k)fluoranthene	2,4'-Dichlorodiphenyltrichloroethane	0.012918233832183894	2
+Indeno[1,2,3-cd]pyrene	2,4'-Dichlorodiphenyltrichloroethane	0.012074042591501364	3
+Dibenzanthracene	2,4'-Dichlorodiphenyltrichloroethane	0.013372422857099425	2
+Benzophenone	2,4'-Dichlorodiphenyltrichloroethane	0.0007131591844600223	3
+2,4,6-Tribromophenol	2,4'-Dichlorodiphenyltrichloroethane	0.040161401646893684	11
+2,6-Dichloro-4-nitroaniline	2,4'-Dichlorodiphenyltrichloroethane	0.028892270519706133	11
+1-Methylphenanthrene	2,4'-Dichlorodiphenyltrichloroethane	0.0040853308091263075	4
+Triclosan	2,4'-Dichlorodiphenyltrichloroethane	0.026975510091340707	15
+Drometrizole	2,4'-Dichlorodiphenyltrichloroethane	0.003052631663832501	1
+Enzacamene	2,4'-Dichlorodiphenyltrichloroethane	0.0001518984364842586	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	2,4'-Dichlorodiphenyltrichloroethane	0.00016227296501739415	1
+1,2,7,9-Tetrachlorodibenzofuran	2,4'-Dichlorodiphenyltrichloroethane	0.002887191045250667	5
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.007337874277382393	7
+2,4,6-Trichlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.043631303268543295	7
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.008171944710159256	7
+Mirex	2,4'-Dichlorodiphenyltrichloroethane	0.006331228693918364	11
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	2,4'-Dichlorodiphenyltrichloroethane	0.00015497114783623021	1
+Lindane	2,4'-Dichlorodiphenyltrichloroethane	0.0004490898471465149	2
+delta-Hexachlorocyclohexane	2,4'-Dichlorodiphenyltrichloroethane	0.0005047223134570727	3
+epsilon-Hexachlorocyclohexane	2,4'-Dichlorodiphenyltrichloroethane	0.00044989829071190334	2
+Pentachlorobenzene	2,4'-Dichlorodiphenyltrichloroethane	0.018149297525326114	6
+Hexachlorobenzene	2,4'-Dichlorodiphenyltrichloroethane	0.0008786425847990447	3
+2,4'-Dichlorodiphenyldichloroethylene	2,4'-Dichlorodiphenyltrichloroethane	0.0023503611242680317	3
+2,4'-Dichlorodiphenyldichloroethane	2,4'-Dichlorodiphenyltrichloroethane	0.011950101598140066	10
+2,4'-Dichlorodiphenyltrichloroethane	2,4'-Dichlorodiphenyltrichloroethane	1.0	66
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyltrichloroethane	0.018298058123024614	11
+2,4,4'-Trichlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.05470697707105868	6
+2,2',4,5,5'-Pentachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.01273821254275777	7
+2,3',4,4',5-Pentachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.02106994908018453	5
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.0019828659052446066	5
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.057944033722228734	31
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.0027147453828233383	9
+2,2',5,5'-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.027489142564690847	8
+2,3',4,6-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.029991809581934196	5
+2,3',5',6-Tetrachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.015810578725966234	6
+2,2',3,4',5-Pentachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.012546631319518152	8
+2,3,3',4,5-Pentachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.012333495913028602	4
+3,3',4,5,5'-Pentachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.014358618397942696	4
+2,3',4,4',5',6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.002823191585486429	8
+2,3,3',4,5,6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.003549510741444848	11
+2,3,3',4',5',6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.002788601649485342	8
+2,3,3',4',5,6-Hexachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.001963069297672834	4
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,4'-Dichlorodiphenyltrichloroethane	0.003465860019412151	7
+cis-Prallethrin	2,4'-Dichlorodiphenyltrichloroethane	0.0032995349376315295	7
+trans-Prallethrin	2,4'-Dichlorodiphenyltrichloroethane	0.0014190187431278002	6
+trans-Resmethrin	2,4'-Dichlorodiphenyltrichloroethane	0.03862276988402383	16
+cis-Tetramethrin	2,4'-Dichlorodiphenyltrichloroethane	0.0035926193295685704	6
+trans-Tetramethrin	2,4'-Dichlorodiphenyltrichloroethane	0.005939235644462146	5
+Bifenthrin	2,4'-Dichlorodiphenyltrichloroethane	0.0014926077559743415	3
+cis-Phenothrin	2,4'-Dichlorodiphenyltrichloroethane	0.0035026178721272736	9
+trans-Phenothrin	2,4'-Dichlorodiphenyltrichloroethane	0.0027063618810989516	10
+Deltamethrin	2,4'-Dichlorodiphenyltrichloroethane	0.001979293516512584	2
+Chlorpyrifos oxon	2,4'-Dichlorodiphenyltrichloroethane	0.01771655663025161	12
+Transfluthrin	2,4'-Dichlorodiphenyltrichloroethane	0.012884373028243133	3
+cis-Permethrin	2,4'-Dichlorodiphenyltrichloroethane	0.0029789149816931994	4
+trans-Permethrin	2,4'-Dichlorodiphenyltrichloroethane	0.0036596768068566377	3
+cis-Allethrin	2,4'-Dichlorodiphenyltrichloroethane	0.008566836909536572	8
+trans-Allethrin	2,4'-Dichlorodiphenyltrichloroethane	0.0011815293522303963	2
+cis-Cypermethrin_isomer1	2,4'-Dichlorodiphenyltrichloroethane	0.028788029315723614	4
+trans-Cypermethrin_isomer1	2,4'-Dichlorodiphenyltrichloroethane	0.002472623549685157	6
+cis-Cypermethrin_isomer2	2,4'-Dichlorodiphenyltrichloroethane	0.02771697893134385	8
+trans-Cypermethrin_isomer2	2,4'-Dichlorodiphenyltrichloroethane	0.020787192809675607	7
+cis-Cyfluthrin_isomer1	2,4'-Dichlorodiphenyltrichloroethane	0.0022259951758205336	6
+trans-Cyfluthrin_isomer1	2,4'-Dichlorodiphenyltrichloroethane	0.0017838923718617701	3
+cis-Cyfluthrin_isomer2	2,4'-Dichlorodiphenyltrichloroethane	0.0018097687914850253	5
+trans-Cyfluthrin_Isomer2	2,4'-Dichlorodiphenyltrichloroethane	0.0011412833242307266	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyltrichloroethane	0.009561861464259776	11
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,4'-Dichlorodiphenyltrichloroethane	0.015396936031453734	12
+Estragole	2,4'-Dichlorodiphenyltrichloroethane	0.00018908101574454427	1
+Benzyl salicylate	2,4'-Dichlorodiphenyltrichloroethane	0.00024376432395188392	2
+Coumarin	2,4'-Dichlorodiphenyltrichloroethane	0.0001571270677947029	1
+Limonene	2,4'-Dichlorodiphenyltrichloroethane	0.0023336411394963234	2
+Safrole	2,4'-Dichlorodiphenyltrichloroethane	0.00023675396980489866	1
+Iprovalicarb isomer 2	2,4'-Dichlorodiphenyltrichloroethane	0.007674152063764952	6
+Propham	2,4'-Dichlorodiphenyltrichloroethane	0.0006677452262033285	1
+Thiobencarb	2,4'-Dichlorodiphenyltrichloroethane	0.0004138398326976174	2
+Isoprocarb	2,4'-Dichlorodiphenyltrichloroethane	0.01705319394105965	2
+Linuron	2,4'-Dichlorodiphenyltrichloroethane	0.02518513298384009	18
+Metobromuron	2,4'-Dichlorodiphenyltrichloroethane	0.004942836510410456	7
+Monolinuron	2,4'-Dichlorodiphenyltrichloroethane	0.012337658514621052	6
+Benzoximate	2,4'-Dichlorodiphenyltrichloroethane	0.000626611432481046	3
+Boscalid	2,4'-Dichlorodiphenyltrichloroethane	0.0027294319579167815	5
+Myclobutanil	2,4'-Dichlorodiphenyltrichloroethane	0.0007383518716050359	1
+Oxadixyl	2,4'-Dichlorodiphenyltrichloroethane	0.00015666170499274078	1
+Rotenone	2,4'-Dichlorodiphenyltrichloroethane	0.0015152179978423397	4
+Enilconazole	2,4'-Dichlorodiphenyltrichloroethane	7.073150285629683e-05	1
+Bupirimate	2,4'-Dichlorodiphenyltrichloroethane	0.002517007879098467	2
+Ethofumesate	2,4'-Dichlorodiphenyltrichloroethane	0.0046951388622044924	4
+Fenamidone	2,4'-Dichlorodiphenyltrichloroethane	0.03973174515467047	4
+Phenanthrene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.013190131406209626	2
+Anthracene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.019459932116184065	2
+Benzo[b]naphtho[2,1-d]thiophene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.015485553720029884	2
+Benzophenone	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0007855890218434461	1
+4-Methylbenzophenone	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.008765422928682761	2
+2,4,6-Tribromophenol	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0055677150946531325	4
+2,6-Dichloro-4-nitroaniline	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.01567168166409329	6
+Triclosan	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.13757815486494962	18
+Drometrizole	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.020819732869084385	2
+Enzacamene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.02474550869216622	6
+1,2,7,9-Tetrachlorodibenzofuran	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.5630706521897987	11
+2,2',3,4,5,5',6-Heptachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.10370865668362876	11
+2,4,6-Trichlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.03999446974081995	7
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.04309027359903548	9
+Mirex	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.027103812800006934	12
+beta-Hexachlorocyclohexane	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0027861346167002473	2
+Pentachlorobenzene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.1573248903130227	8
+Hexachlorobenzene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.1717588832937719	7
+2,4'-Dichlorodiphenyldichloroethylene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.017351070241431784	7
+2,4'-Dichlorodiphenyldichloroethane	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.05477313463798118	8
+2,4'-Dichlorodiphenyltrichloroethane	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.018298058123024614	11
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	1.0	57
+2,4,4'-Trichlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.015041685695998895	4
+2,2',4,5,5'-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.09959417429216678	11
+2,3',4,4',5-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.013575972704590341	7
+2,2',3,4,4',5'-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.07360959497456566	16
+2,2',4,4',5,5'-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.02524228832401061	18
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.07730435152682306	15
+2,2',5,5'-Tetrachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.12380851133710481	7
+2,3',4,6-Tetrachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.03462939270801364	8
+2,3',5',6-Tetrachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0526612267738756	7
+2,2',3,4',5-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.1209957215845499	11
+2,3,3',4,5-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.01987057818667825	8
+3,3',4,5,5'-Pentachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.011246678040099038	6
+2,3',4,4',5',6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.037480245124947714	15
+2,3,3',4,5,6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.031251470357794714	15
+2,3,3',4',5',6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.03330054991398161	15
+2,3,3',4',5,6-Hexachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.012629807518321934	9
+2,3,3',4',5,5',6-Heptachlorobiphenyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.028870186025323777	14
+cis-Prallethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.05199205078326545	5
+trans-Prallethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.00020725385661061132	1
+cis-Resmethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.003136199248490238	1
+trans-Resmethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.1420725165133882	7
+cis-Tetramethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.01219151723262968	5
+trans-Tetramethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.011269376183956918	5
+Fenpropathrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0034480898988685734	1
+cis-Phenothrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.07133061283590235	11
+trans-Phenothrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.07292420903730668	11
+Deltamethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.004605410781653957	2
+Chlorpyrifos oxon	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.07075307851934969	10
+Transfluthrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0006190041130333815	1
+cis-Permethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.016873737479565134	4
+trans-Permethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.018635659618236884	4
+cis-Allethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.03309082812571389	9
+trans-Allethrin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.030862513244955782	6
+cis-Cypermethrin_isomer1	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.009651797369672532	4
+trans-Cypermethrin_isomer1	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.010734308539917258	4
+cis-Cypermethrin_isomer2	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.015017810699389691	6
+trans-Cypermethrin_isomer2	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.010622576131549093	6
+cis-Cyfluthrin_isomer1	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.003037089974879912	2
+trans-Cyfluthrin_isomer1	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.003326702912372865	2
+cis-Cyfluthrin_isomer2	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.000624882037830874	1
+trans-Cyfluthrin_Isomer2	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0014703361585723359	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.3868935163639903	21
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.21501365557792362	22
+Estragole	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.101953911963527	4
+Benzyl cinnamate	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.014776084602451884	3
+Camphor	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.10587519255401223	3
+Eucalyptol	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.2744330012375872	4
+Coumarin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.007504527478081813	1
+Limonene	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.007428299620503219	2
+Isomethyl-alpha-ionone	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.00368623504549515	2
+Safrole	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.14341700241743927	3
+Cashmeran	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.06553979249569547	5
+Celestolide	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0007979170730360665	1
+Phantolide	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.02080654045145495	3
+Iprovalicarb isomer 2	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.06688721891348379	9
+Propham	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.07076814046855412	2
+Propoxur	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.00038384636992925387	1
+Thiobencarb	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.013049191628799068	2
+Isoprocarb	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.015073531487155269	2
+Linuron	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.24922961643077501	17
+Metobromuron	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.15072784309403164	3
+Monolinuron	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.199664823675561	5
+Benalaxyl	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.029730651023019788	2
+Benzoximate	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.009286815402292542	3
+Boscalid	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.029854441726565335	2
+Myclobutanil	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0033085439719520806	1
+Picoxystrobin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.03185344383226311	5
+Terbumeton	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.0028345132880177788	2
+Rotenone	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.001153097240826598	1
+Enilconazole	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.012561231015541643	7
+Bupirimate	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.042560001154847905	3
+Buprofezin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.00313722221881542	2
+Carboxin	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.036589928563197024	2
+Ethofumesate	1,2,7,9-Tetrachlorodibenzo-p-dioxin	0.032963799076938756	3
+Benzo[b]naphtho[2,1-d]thiophene	2,4,4'-Trichlorobiphenyl	0.05319720467691086	5
+Indeno[1,2,3-cd]pyrene	2,4,4'-Trichlorobiphenyl	0.007758924239174444	1
+2,4,6-Tribromophenol	2,4,4'-Trichlorobiphenyl	0.06750862263503107	7
+2,6-Dichloro-4-nitroaniline	2,4,4'-Trichlorobiphenyl	0.01052221378584088	7
+Triclosan	2,4,4'-Trichlorobiphenyl	0.652130877515409	21
+Drometrizole	2,4,4'-Trichlorobiphenyl	0.08082282185792063	2
+Enzacamene	2,4,4'-Trichlorobiphenyl	0.005357067496416479	3
+1,2,7,9-Tetrachlorodibenzofuran	2,4,4'-Trichlorobiphenyl	0.06334113783729538	10
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.4759330673226888	11
+2,4,6-Trichlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.9932582834441149	33
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.31971299509702494	10
+Mirex	2,4,4'-Trichlorobiphenyl	0.0018537216444419152	2
+beta-Hexachlorocyclohexane	2,4,4'-Trichlorobiphenyl	0.0015210040267716566	4
+delta-Hexachlorocyclohexane	2,4,4'-Trichlorobiphenyl	0.0001291885685307575	1
+Pentachlorobenzene	2,4,4'-Trichlorobiphenyl	0.4135557659104127	13
+Hexachlorobenzene	2,4,4'-Trichlorobiphenyl	0.38854544818866094	8
+2,4'-Dichlorodiphenyldichloroethylene	2,4,4'-Trichlorobiphenyl	0.8963096270912201	13
+2,4'-Dichlorodiphenyldichloroethane	2,4,4'-Trichlorobiphenyl	0.0005341774291297368	2
+2,4'-Dichlorodiphenyltrichloroethane	2,4,4'-Trichlorobiphenyl	0.05470697707105868	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,4,4'-Trichlorobiphenyl	0.015041685695998895	4
+2,4,4'-Trichlorobiphenyl	2,4,4'-Trichlorobiphenyl	1.0	33
+2,2',4,5,5'-Pentachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.7738154029203363	14
+2,3',4,4',5-Pentachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.8080985022437858	12
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.6829754083852418	10
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.0030293712484971373	6
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.5660815511299122	10
+2,2',5,5'-Tetrachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.8299641128943893	19
+2,3',4,6-Tetrachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.8868502320490921	20
+2,3',5',6-Tetrachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.8950994346329642	16
+2,2',3,4',5-Pentachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.7444436980425915	13
+2,3,3',4,5-Pentachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.7982062223235955	13
+3,3',4,5,5'-Pentachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.7959563802711728	11
+2,3',4,4',5',6-Hexachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.6773097061593552	10
+2,3,3',4,5,6-Hexachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.6826755908953673	15
+2,3,3',4',5',6-Hexachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.6702339135808503	10
+2,3,3',4',5,6-Hexachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.7003047005694233	6
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,4,4'-Trichlorobiphenyl	0.5487891719683952	12
+cis-Prallethrin	2,4,4'-Trichlorobiphenyl	0.07425253885973077	11
+trans-Prallethrin	2,4,4'-Trichlorobiphenyl	0.005077319395963126	9
+trans-Resmethrin	2,4,4'-Trichlorobiphenyl	0.003167337253660638	4
+cis-Tetramethrin	2,4,4'-Trichlorobiphenyl	0.0766325404469888	2
+trans-Tetramethrin	2,4,4'-Trichlorobiphenyl	0.0736584366802906	3
+cis-Phenothrin	2,4,4'-Trichlorobiphenyl	0.019260770517696542	4
+trans-Phenothrin	2,4,4'-Trichlorobiphenyl	0.017504122685589023	4
+Chlorpyrifos oxon	2,4,4'-Trichlorobiphenyl	0.023716098969376417	9
+Transfluthrin	2,4,4'-Trichlorobiphenyl	0.0002850580399213345	1
+cis-Permethrin	2,4,4'-Trichlorobiphenyl	0.000892922800605313	2
+trans-Permethrin	2,4,4'-Trichlorobiphenyl	0.0005615218411471734	1
+cis-Allethrin	2,4,4'-Trichlorobiphenyl	0.01697642154404204	7
+trans-Allethrin	2,4,4'-Trichlorobiphenyl	0.0022544170686873122	5
+cis-Cypermethrin_isomer1	2,4,4'-Trichlorobiphenyl	0.00036212157793424286	1
+cis-Cypermethrin_isomer2	2,4,4'-Trichlorobiphenyl	0.00199435654908225	2
+trans-Cypermethrin_isomer2	2,4,4'-Trichlorobiphenyl	0.0037729457414650627	5
+trans-Cyfluthrin_Isomer2	2,4,4'-Trichlorobiphenyl	0.004295429786916825	5
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,4,4'-Trichlorobiphenyl	0.0305475773577963	10
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,4,4'-Trichlorobiphenyl	0.024413808367954034	10
+Estragole	2,4,4'-Trichlorobiphenyl	0.009184530319275795	1
+Benzyl benzoate	2,4,4'-Trichlorobiphenyl	0.0004844349645397291	1
+Benzyl cinnamate	2,4,4'-Trichlorobiphenyl	0.004240357040548474	3
+Camphor	2,4,4'-Trichlorobiphenyl	0.003930850483779289	1
+Eucalyptol	2,4,4'-Trichlorobiphenyl	0.0017766682708401104	1
+Coumarin	2,4,4'-Trichlorobiphenyl	0.0002064804686579243	1
+Limonene	2,4,4'-Trichlorobiphenyl	0.00047299932999454714	1
+Safrole	2,4,4'-Trichlorobiphenyl	0.012273942453657831	3
+Cashmeran	2,4,4'-Trichlorobiphenyl	0.0037890565624887464	1
+Iprovalicarb isomer 2	2,4,4'-Trichlorobiphenyl	0.004921252215459988	3
+Thiobencarb	2,4,4'-Trichlorobiphenyl	0.03821200454618725	3
+Isoprocarb	2,4,4'-Trichlorobiphenyl	0.0448185055317059	4
+Linuron	2,4,4'-Trichlorobiphenyl	0.03004317275338744	10
+Metobromuron	2,4,4'-Trichlorobiphenyl	0.001887675653137606	4
+Monolinuron	2,4,4'-Trichlorobiphenyl	0.006857751302727663	2
+Pirimicarb	2,4,4'-Trichlorobiphenyl	0.019977855920246722	2
+Benalaxyl	2,4,4'-Trichlorobiphenyl	0.0016012536860183643	1
+Benzoximate	2,4,4'-Trichlorobiphenyl	0.06071398423224621	3
+Boscalid	2,4,4'-Trichlorobiphenyl	0.007302300895033556	4
+Myclobutanil	2,4,4'-Trichlorobiphenyl	0.009066738915769862	7
+Oxadixyl	2,4,4'-Trichlorobiphenyl	0.05512590333586936	4
+Picoxystrobin	2,4,4'-Trichlorobiphenyl	0.010625886875912044	2
+Rotenone	2,4,4'-Trichlorobiphenyl	0.0005411160728897096	1
+Enilconazole	2,4,4'-Trichlorobiphenyl	0.00531842688342545	6
+Bupirimate	2,4,4'-Trichlorobiphenyl	0.005783080642084959	2
+Carboxin	2,4,4'-Trichlorobiphenyl	0.0009787719577494058	1
+Ethofumesate	2,4,4'-Trichlorobiphenyl	0.038488124321124424	9
+Fenamidone	2,4,4'-Trichlorobiphenyl	0.0017110803566769432	2
+Perylene	2,2',4,5,5'-Pentachlorobiphenyl	0.0003958854222256223	1
+Anthracene	2,2',4,5,5'-Pentachlorobiphenyl	0.0009835337214635588	1
+para-Terphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.002121145413225075	2
+Benzo[b]naphtho[2,1-d]thiophene	2,2',4,5,5'-Pentachlorobiphenyl	0.06767676236265686	6
+2,3-Benzofluorene	2,2',4,5,5'-Pentachlorobiphenyl	0.0011756485703860301	1
+Benzofluoranthene	2,2',4,5,5'-Pentachlorobiphenyl	0.0021005760863382268	2
+Benzo(k)fluoranthene	2,2',4,5,5'-Pentachlorobiphenyl	0.0003869595738206295	1
+Dibenzanthracene	2,2',4,5,5'-Pentachlorobiphenyl	0.0008715504745513929	1
+Benzophenone	2,2',4,5,5'-Pentachlorobiphenyl	0.0032631525706295207	3
+4-Methylbenzophenone	2,2',4,5,5'-Pentachlorobiphenyl	0.006829370252789226	5
+2,4,6-Tribromophenol	2,2',4,5,5'-Pentachlorobiphenyl	0.02893330624671981	7
+2,6-Dichloro-4-nitroaniline	2,2',4,5,5'-Pentachlorobiphenyl	0.011217216485359121	7
+1-Methylphenanthrene	2,2',4,5,5'-Pentachlorobiphenyl	0.001585284730654934	2
+Triclosan	2,2',4,5,5'-Pentachlorobiphenyl	0.6509433010582998	23
+Drometrizole	2,2',4,5,5'-Pentachlorobiphenyl	0.061408261530107734	2
+Enzacamene	2,2',4,5,5'-Pentachlorobiphenyl	0.015554305919919149	6
+1,2,7,9-Tetrachlorodibenzofuran	2,2',4,5,5'-Pentachlorobiphenyl	0.04657617003187001	8
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.8420135292492701	33
+2,4,6-Trichlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.7971892861704365	17
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.5060245181437208	26
+Mirex	2,2',4,5,5'-Pentachlorobiphenyl	0.01087216321751519	12
+beta-Hexachlorocyclohexane	2,2',4,5,5'-Pentachlorobiphenyl	0.004272507650190432	2
+Pentachlorobenzene	2,2',4,5,5'-Pentachlorobiphenyl	0.6045297286136223	22
+Hexachlorobenzene	2,2',4,5,5'-Pentachlorobiphenyl	0.7405650443491631	21
+2,4'-Dichlorodiphenyldichloroethylene	2,2',4,5,5'-Pentachlorobiphenyl	0.9070883207606866	22
+2,4'-Dichlorodiphenyldichloroethane	2,2',4,5,5'-Pentachlorobiphenyl	0.00014744536142268188	1
+2,4'-Dichlorodiphenyltrichloroethane	2,2',4,5,5'-Pentachlorobiphenyl	0.01273821254275777	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',4,5,5'-Pentachlorobiphenyl	0.09959417429216678	11
+2,4,4'-Trichlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.7738154029203363	14
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	1.0	72
+2,3',4,4',5-Pentachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9400011067393091	46
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9441385033333646	43
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.0035687881361678017	10
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.8722428914575099	35
+2,2',5,5'-Tetrachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9452605960535461	39
+2,3',4,6-Tetrachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9006081514741661	34
+2,3',5',6-Tetrachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9363815191286398	29
+2,2',3,4',5-Pentachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9944110981086376	69
+2,3,3',4,5-Pentachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9483478680919653	47
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9362500131914288	46
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9084650829381998	42
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9102766469874605	52
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.9050522513662855	46
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.8900917769643969	31
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',4,5,5'-Pentachlorobiphenyl	0.8245523288080036	32
+cis-Prallethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.007705437462969809	15
+trans-Prallethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.03788608372676452	10
+trans-Resmethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.009090124412868628	15
+cis-Tetramethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.004645716150506877	6
+trans-Tetramethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.006441885704745728	6
+Bifenthrin	2,2',4,5,5'-Pentachlorobiphenyl	0.00024625547748995466	1
+cis-Phenothrin	2,2',4,5,5'-Pentachlorobiphenyl	0.023142806181755054	17
+trans-Phenothrin	2,2',4,5,5'-Pentachlorobiphenyl	0.022009500581069597	15
+Chlorpyrifos oxon	2,2',4,5,5'-Pentachlorobiphenyl	0.12388304622720514	17
+Transfluthrin	2,2',4,5,5'-Pentachlorobiphenyl	0.0011612731172971284	1
+cis-Permethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.009324481778226652	1
+trans-Permethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.008998105697185852	1
+cis-Allethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.021527612056832138	15
+trans-Allethrin	2,2',4,5,5'-Pentachlorobiphenyl	0.028732790211173406	10
+cis-Cypermethrin_isomer1	2,2',4,5,5'-Pentachlorobiphenyl	0.0005261790197372163	2
+trans-Cypermethrin_isomer1	2,2',4,5,5'-Pentachlorobiphenyl	0.005593518278442396	5
+cis-Cypermethrin_isomer2	2,2',4,5,5'-Pentachlorobiphenyl	0.0003835203861597084	2
+trans-Cypermethrin_isomer2	2,2',4,5,5'-Pentachlorobiphenyl	0.0028993805501201396	6
+cis-Cyfluthrin_isomer1	2,2',4,5,5'-Pentachlorobiphenyl	0.01873277308298508	2
+trans-Cyfluthrin_isomer1	2,2',4,5,5'-Pentachlorobiphenyl	0.01596316155188344	3
+cis-Cyfluthrin_isomer2	2,2',4,5,5'-Pentachlorobiphenyl	0.00024288870715187194	1
+trans-Cyfluthrin_Isomer2	2,2',4,5,5'-Pentachlorobiphenyl	0.00012467903865016918	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',4,5,5'-Pentachlorobiphenyl	0.06689970121855683	17
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',4,5,5'-Pentachlorobiphenyl	0.04949901377400534	20
+Estragole	2,2',4,5,5'-Pentachlorobiphenyl	0.13016331545599624	5
+Benzyl cinnamate	2,2',4,5,5'-Pentachlorobiphenyl	0.0012085908366448299	1
+Camphor	2,2',4,5,5'-Pentachlorobiphenyl	0.0022462667289476117	1
+Eucalyptol	2,2',4,5,5'-Pentachlorobiphenyl	0.021242064209790665	2
+Limonene	2,2',4,5,5'-Pentachlorobiphenyl	0.016255266353638925	4
+delta-Iraldeine	2,2',4,5,5'-Pentachlorobiphenyl	0.003603622802270704	3
+Safrole	2,2',4,5,5'-Pentachlorobiphenyl	0.07762092207731093	5
+Cashmeran	2,2',4,5,5'-Pentachlorobiphenyl	0.03774959950650695	5
+Phantolide	2,2',4,5,5'-Pentachlorobiphenyl	0.0015280834333372569	1
+Iprovalicarb isomer 2	2,2',4,5,5'-Pentachlorobiphenyl	0.02232444705250089	13
+Propoxur	2,2',4,5,5'-Pentachlorobiphenyl	0.00033926047723555595	1
+Thiobencarb	2,2',4,5,5'-Pentachlorobiphenyl	0.01910644862981957	4
+Isoprocarb	2,2',4,5,5'-Pentachlorobiphenyl	0.03129117924400375	3
+Linuron	2,2',4,5,5'-Pentachlorobiphenyl	0.025338088600625096	15
+Metobromuron	2,2',4,5,5'-Pentachlorobiphenyl	0.003176234545645459	8
+Monolinuron	2,2',4,5,5'-Pentachlorobiphenyl	0.020516351402520352	3
+Benalaxyl	2,2',4,5,5'-Pentachlorobiphenyl	0.0018012430827600778	2
+Benzoximate	2,2',4,5,5'-Pentachlorobiphenyl	0.006118909631085401	5
+Boscalid	2,2',4,5,5'-Pentachlorobiphenyl	0.032441164938633395	6
+Myclobutanil	2,2',4,5,5'-Pentachlorobiphenyl	0.007511853303689218	4
+Oxadixyl	2,2',4,5,5'-Pentachlorobiphenyl	0.00010762114806085754	1
+Picoxystrobin	2,2',4,5,5'-Pentachlorobiphenyl	0.016981553561694167	3
+Terbumeton	2,2',4,5,5'-Pentachlorobiphenyl	0.0015576018823027454	2
+Rotenone	2,2',4,5,5'-Pentachlorobiphenyl	0.002210126443145651	6
+Enilconazole	2,2',4,5,5'-Pentachlorobiphenyl	0.008333890489527492	7
+Bupirimate	2,2',4,5,5'-Pentachlorobiphenyl	0.00046005505016307146	1
+Ethofumesate	2,2',4,5,5'-Pentachlorobiphenyl	0.0018189246683110586	2
+Fenamidone	2,2',4,5,5'-Pentachlorobiphenyl	0.0004537488222312789	1
+Benzo[b]naphtho[2,1-d]thiophene	2,3',4,4',5-Pentachlorobiphenyl	0.050112188420674886	5
+4-Methylbenzophenone	2,3',4,4',5-Pentachlorobiphenyl	0.0004575401543376304	2
+2,4,6-Tribromophenol	2,3',4,4',5-Pentachlorobiphenyl	0.031697461587076224	5
+2,6-Dichloro-4-nitroaniline	2,3',4,4',5-Pentachlorobiphenyl	0.005424653616812808	5
+Triclosan	2,3',4,4',5-Pentachlorobiphenyl	0.6076991489213786	19
+Drometrizole	2,3',4,4',5-Pentachlorobiphenyl	0.05647771789169492	2
+Enzacamene	2,3',4,4',5-Pentachlorobiphenyl	0.003613744484590002	3
+1,2,7,9-Tetrachlorodibenzofuran	2,3',4,4',5-Pentachlorobiphenyl	0.03675636063677046	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.7463138993587651	24
+2,4,6-Trichlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.8049674849658616	14
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.5008772973640313	19
+Mirex	2,3',4,4',5-Pentachlorobiphenyl	0.011203252666245878	8
+beta-Hexachlorocyclohexane	2,3',4,4',5-Pentachlorobiphenyl	0.0043166368936425606	1
+Pentachlorobenzene	2,3',4,4',5-Pentachlorobiphenyl	0.49731319857259565	18
+Hexachlorobenzene	2,3',4,4',5-Pentachlorobiphenyl	0.5719763107844674	15
+2,4'-Dichlorodiphenyldichloroethylene	2,3',4,4',5-Pentachlorobiphenyl	0.9414108399469251	19
+2,4'-Dichlorodiphenyltrichloroethane	2,3',4,4',5-Pentachlorobiphenyl	0.02106994908018453	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3',4,4',5-Pentachlorobiphenyl	0.013575972704590341	7
+2,4,4'-Trichlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.8080985022437858	12
+2,2',4,5,5'-Pentachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9400011067393091	46
+2,3',4,4',5-Pentachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	1.0	49
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9113779966085503	35
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.004599898597343026	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.8320800417423494	26
+2,2',5,5'-Tetrachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.8557982561458889	29
+2,3',4,6-Tetrachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9232250695522012	26
+2,3',5',6-Tetrachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9356852340951736	26
+2,2',3,4',5-Pentachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9073634898154832	48
+2,3,3',4,5-Pentachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.995317292448355	42
+3,3',4,5,5'-Pentachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9975072420063641	46
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9207582826706713	34
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9394840238697039	41
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9231715502123233	38
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.9251041076428814	27
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3',4,4',5-Pentachlorobiphenyl	0.8369277497463926	25
+cis-Prallethrin	2,3',4,4',5-Pentachlorobiphenyl	0.009580675006898404	12
+trans-Prallethrin	2,3',4,4',5-Pentachlorobiphenyl	0.04186367856976139	8
+trans-Resmethrin	2,3',4,4',5-Pentachlorobiphenyl	0.007955722870326398	11
+cis-Tetramethrin	2,3',4,4',5-Pentachlorobiphenyl	0.0026850816095956844	2
+trans-Tetramethrin	2,3',4,4',5-Pentachlorobiphenyl	0.003594888733702625	2
+Bifenthrin	2,3',4,4',5-Pentachlorobiphenyl	0.00029634964319224556	1
+cis-Phenothrin	2,3',4,4',5-Pentachlorobiphenyl	0.020239919251811435	12
+trans-Phenothrin	2,3',4,4',5-Pentachlorobiphenyl	0.020021918081142166	12
+Chlorpyrifos oxon	2,3',4,4',5-Pentachlorobiphenyl	0.11632204710563963	12
+cis-Permethrin	2,3',4,4',5-Pentachlorobiphenyl	0.0027725494849998554	2
+trans-Permethrin	2,3',4,4',5-Pentachlorobiphenyl	0.002635684500509727	2
+cis-Allethrin	2,3',4,4',5-Pentachlorobiphenyl	0.010094511258488016	10
+trans-Allethrin	2,3',4,4',5-Pentachlorobiphenyl	0.027395449925042427	7
+cis-Cypermethrin_isomer1	2,3',4,4',5-Pentachlorobiphenyl	0.0005148460156805492	1
+trans-Cypermethrin_isomer1	2,3',4,4',5-Pentachlorobiphenyl	0.0057903259093600055	4
+cis-Cypermethrin_isomer2	2,3',4,4',5-Pentachlorobiphenyl	0.00022056825563079724	1
+trans-Cypermethrin_isomer2	2,3',4,4',5-Pentachlorobiphenyl	0.004301774210808415	5
+cis-Cyfluthrin_isomer1	2,3',4,4',5-Pentachlorobiphenyl	0.016966586999522113	2
+trans-Cyfluthrin_isomer1	2,3',4,4',5-Pentachlorobiphenyl	0.01479803522602944	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3',4,4',5-Pentachlorobiphenyl	0.03517353654388164	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3',4,4',5-Pentachlorobiphenyl	0.04090533415224805	15
+Estragole	2,3',4,4',5-Pentachlorobiphenyl	0.008193672576698213	2
+Benzyl benzoate	2,3',4,4',5-Pentachlorobiphenyl	0.0005384750894438463	1
+Camphor	2,3',4,4',5-Pentachlorobiphenyl	0.003104131518751829	1
+Eucalyptol	2,3',4,4',5-Pentachlorobiphenyl	0.0010122616231509646	1
+Limonene	2,3',4,4',5-Pentachlorobiphenyl	0.0002694926663508183	1
+delta-Iraldeine	2,3',4,4',5-Pentachlorobiphenyl	0.000424801347989434	1
+Safrole	2,3',4,4',5-Pentachlorobiphenyl	0.009589256060502387	2
+Cashmeran	2,3',4,4',5-Pentachlorobiphenyl	0.0026788760200147956	2
+Iprovalicarb isomer 2	2,3',4,4',5-Pentachlorobiphenyl	0.01700004136378831	8
+Thiobencarb	2,3',4,4',5-Pentachlorobiphenyl	0.0015258405069180927	3
+Isoprocarb	2,3',4,4',5-Pentachlorobiphenyl	0.03528322290247131	3
+Linuron	2,3',4,4',5-Pentachlorobiphenyl	0.02667316725358254	11
+Metobromuron	2,3',4,4',5-Pentachlorobiphenyl	0.0035826023315290436	5
+Monolinuron	2,3',4,4',5-Pentachlorobiphenyl	0.020086614320366514	2
+Benalaxyl	2,3',4,4',5-Pentachlorobiphenyl	0.0032196806551611505	2
+Benzoximate	2,3',4,4',5-Pentachlorobiphenyl	0.007721702432947349	4
+Boscalid	2,3',4,4',5-Pentachlorobiphenyl	0.0016785034342207906	3
+Myclobutanil	2,3',4,4',5-Pentachlorobiphenyl	0.009057391511289111	4
+Oxadixyl	2,3',4,4',5-Pentachlorobiphenyl	0.00025640740572540125	1
+Picoxystrobin	2,3',4,4',5-Pentachlorobiphenyl	0.010191761663924905	2
+Terbumeton	2,3',4,4',5-Pentachlorobiphenyl	0.0004331370311234728	1
+Rotenone	2,3',4,4',5-Pentachlorobiphenyl	0.0019006830494641097	3
+Enilconazole	2,3',4,4',5-Pentachlorobiphenyl	0.006217251112858462	6
+Bupirimate	2,3',4,4',5-Pentachlorobiphenyl	0.0007111027168279183	1
+Buprofezin	2,3',4,4',5-Pentachlorobiphenyl	0.0010668458433127643	1
+Carboxin	2,3',4,4',5-Pentachlorobiphenyl	0.0003862178465716639	1
+Ethofumesate	2,3',4,4',5-Pentachlorobiphenyl	0.0028402681909919765	2
+Fenamidone	2,3',4,4',5-Pentachlorobiphenyl	0.0008768839784626263	2
+Perylene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0005077696302166955	1
+Anthracene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0012510874458096905	1
+para-Terphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.002706064983189455	2
+Benzo[b]naphtho[2,1-d]thiophene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.05149937302676874	6
+2,3-Benzofluorene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0014954638920822898	1
+Benzofluoranthene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.002678096156607413	2
+Benzo(k)fluoranthene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0004963211795046346	1
+Dibenzanthracene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0011178660221692392	1
+Benzophenone	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0037281646928297107	3
+4-Methylbenzophenone	2,2',3,4,4',5'-Hexachlorobiphenyl	0.006807120920937916	5
+2,4,6-Tribromophenol	2,2',3,4,4',5'-Hexachlorobiphenyl	0.03250273639637616	10
+2,6-Dichloro-4-nitroaniline	2,2',3,4,4',5'-Hexachlorobiphenyl	0.01599927524589099	8
+1-Methylphenanthrene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.002017911404215749	2
+Triclosan	2,2',3,4,4',5'-Hexachlorobiphenyl	0.5714764780927583	21
+Drometrizole	2,2',3,4,4',5'-Hexachlorobiphenyl	0.05518986815396287	3
+Enzacamene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.012637020064679401	6
+1,2,7,9-Tetrachlorodibenzofuran	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0416383844793808	10
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.8965851688684018	49
+2,4,6-Trichlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.6971575322640161	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.5721009728408508	37
+Mirex	2,2',3,4,4',5'-Hexachlorobiphenyl	0.011953437487995685	14
+beta-Hexachlorocyclohexane	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0006287531058035628	1
+epsilon-Hexachlorocyclohexane	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0001839466159806071	1
+Pentachlorobenzene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.5767348799698256	24
+Hexachlorobenzene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.7327263271794349	25
+2,4'-Dichlorodiphenyldichloroethylene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.8601258735913946	22
+2,4'-Dichlorodiphenyltrichloroethane	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0019828659052446066	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.07360959497456566	16
+2,4,4'-Trichlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.6829754083852418	10
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9441385033333646	43
+2,3',4,4',5-Pentachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9113779966085503	35
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	1.0	85
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.006444744223256808	18
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9352755899262079	59
+2,2',5,5'-Tetrachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.8509696328357519	24
+2,3',4,6-Tetrachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.8349855732585967	19
+2,3',5',6-Tetrachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.8687617879906963	20
+2,2',3,4',5-Pentachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9324614264113015	46
+2,3,3',4,5-Pentachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9225374464047382	34
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9128556844979023	33
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9850697613876546	70
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9748103725611238	65
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9828222994285938	73
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9608636317106162	49
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.9123740325736371	52
+cis-Prallethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.005021334395746942	9
+trans-Prallethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.04328962739442617	6
+trans-Resmethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.02862391481367022	18
+cis-Tetramethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.001466185454669519	2
+trans-Tetramethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.002139813993667054	1
+Bifenthrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00232740853208565	2
+cis-Phenothrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.014338852247580094	15
+trans-Phenothrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.010195606127869664	13
+trans-Cyphenothrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0002640118788586339	1
+Chlorpyrifos oxon	2,2',3,4,4',5'-Hexachlorobiphenyl	0.18225408363940324	18
+Transfluthrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0011386881532267864	1
+cis-Permethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0001943232454233891	1
+trans-Permethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00015904406496371448	1
+cis-Allethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00675703669831969	7
+trans-Allethrin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.016901003779223354	5
+cis-Cypermethrin_isomer1	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0013011547432173216	2
+trans-Cypermethrin_isomer1	2,2',3,4,4',5'-Hexachlorobiphenyl	0.001747965204443268	3
+cis-Cypermethrin_isomer2	2,2',3,4,4',5'-Hexachlorobiphenyl	8.035164101568952e-05	1
+trans-Cypermethrin_isomer2	2,2',3,4,4',5'-Hexachlorobiphenyl	0.006279075717131612	8
+cis-Cyfluthrin_isomer1	2,2',3,4,4',5'-Hexachlorobiphenyl	0.001836790556671297	4
+trans-Cyfluthrin_isomer1	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0006996509103575553	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.061669872535823615	23
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.07320290281702402	27
+Estragole	2,2',3,4,4',5'-Hexachlorobiphenyl	0.10269885809881901	5
+Benzyl benzoate	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00019616311948038076	1
+Benzyl cinnamate	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0007122975877855243	1
+Camphor	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0022973644439990295	1
+Eucalyptol	2,2',3,4,4',5'-Hexachlorobiphenyl	0.017702236341128122	2
+Limonene	2,2',3,4,4',5'-Hexachlorobiphenyl	0.01581473933834885	4
+delta-Iraldeine	2,2',3,4,4',5'-Hexachlorobiphenyl	0.004269053129277965	3
+Safrole	2,2',3,4,4',5'-Hexachlorobiphenyl	0.07691875042014486	5
+Cashmeran	2,2',3,4,4',5'-Hexachlorobiphenyl	0.02738262462581359	5
+Phantolide	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0014983645765719049	1
+Iprovalicarb isomer 2	2,2',3,4,4',5'-Hexachlorobiphenyl	0.019390320912912165	8
+Propoxur	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00043155055557953686	1
+Pyraclostrobin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0005147836106825928	1
+Thiobencarb	2,2',3,4,4',5'-Hexachlorobiphenyl	0.013707046385252318	3
+Isoprocarb	2,2',3,4,4',5'-Hexachlorobiphenyl	0.028853788487893585	3
+Linuron	2,2',3,4,4',5'-Hexachlorobiphenyl	0.02564622125543614	13
+Metobromuron	2,2',3,4,4',5'-Hexachlorobiphenyl	0.004009685475384059	8
+Monolinuron	2,2',3,4,4',5'-Hexachlorobiphenyl	0.02479608576504312	4
+Benalaxyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.001841463147867013	2
+Benzoximate	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00045989782231789706	3
+Boscalid	2,2',3,4,4',5'-Hexachlorobiphenyl	0.021294738556547507	6
+Myclobutanil	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00804477260666153	4
+Oxadixyl	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00015518012913508065	1
+Picoxystrobin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.011803103790890645	3
+Terbumeton	2,2',3,4,4',5'-Hexachlorobiphenyl	0.001324753248891383	2
+Rotenone	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0027835257631809458	3
+Enilconazole	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0024755448821427175	3
+Bupirimate	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00035438681116158397	1
+Buprofezin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00038864529247779303	1
+Carboxin	2,2',3,4,4',5'-Hexachlorobiphenyl	0.00014069675472033757	1
+Ethofumesate	2,2',3,4,4',5'-Hexachlorobiphenyl	0.0038984881095892186	3
+Fenamidone	2,2',3,4,4',5'-Hexachlorobiphenyl	0.002078720093069269	3
+Perylene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.07521910915424485	4
+Phenanthrene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.041420121381009554	4
+Anthracene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.042613612317231646	4
+Acenaphthene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.029393679758551946	3
+Fluoranthene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.04811246504064735	3
+Pyrene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.04732570620201412	3
+para-Terphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.10274687242799874	5
+Benzo[b]naphtho[2,1-d]thiophene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.09341229835040049	5
+2,3-Benzofluorene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.010110623520473748	4
+Benzofluoranthene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.03321761366048539	2
+Benzo(k)fluoranthene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0653118645334043	3
+Indeno[1,2,3-cd]pyrene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.06139734009106189	4
+Dibenzanthracene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.07301952711955365	3
+Benzophenone	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0009878996634264578	3
+4-Methylbenzophenone	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004403262101749288	2
+2,4,6-Tribromophenol	2,2',4,4',5,5'-Hexachlorobiphenyl	0.20337813822351672	19
+2,6-Dichloro-4-nitroaniline	2,2',4,4',5,5'-Hexachlorobiphenyl	0.062487592063926845	7
+1-Methylphenanthrene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.028771168011141067	7
+Triclosan	2,2',4,4',5,5'-Hexachlorobiphenyl	0.015465395953026848	21
+Drometrizole	2,2',4,4',5,5'-Hexachlorobiphenyl	0.01581018989307706	2
+Enzacamene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.04422247933369976	4
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	2,2',4,4',5,5'-Hexachlorobiphenyl	0.006145335906713064	2
+1,2,7,9-Tetrachlorodibenzofuran	2,2',4,4',5,5'-Hexachlorobiphenyl	0.01451214386542539	13
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.010243645495523352	25
+2,4,6-Trichlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.005615796079540945	7
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.014297193271004864	21
+Mirex	2,2',4,4',5,5'-Hexachlorobiphenyl	0.018905731792470102	15
+beta-Hexachlorocyclohexane	2,2',4,4',5,5'-Hexachlorobiphenyl	4.3902343314059955e-05	1
+Lindane	2,2',4,4',5,5'-Hexachlorobiphenyl	3.7991636668968735e-05	1
+epsilon-Hexachlorocyclohexane	2,2',4,4',5,5'-Hexachlorobiphenyl	0.00017714672209434532	2
+Pentachlorobenzene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.040558226875602135	10
+Hexachlorobenzene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.01661349773248836	15
+2,4'-Dichlorodiphenyldichloroethylene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.003293607520865014	9
+2,4'-Dichlorodiphenyldichloroethane	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004503355103238155	3
+2,4'-Dichlorodiphenyltrichloroethane	2,2',4,4',5,5'-Hexachlorobiphenyl	0.057944033722228734	31
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.02524228832401061	18
+2,4,4'-Trichlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0030293712484971373	6
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0035687881361678017	10
+2,3',4,4',5-Pentachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004599898597343026	7
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.006444744223256808	18
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	1.0	118
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.013711494889810213	32
+2,2',5,5'-Tetrachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0032851524642738823	9
+2,3',4,6-Tetrachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004424030124141476	11
+2,3',5',6-Tetrachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0022943862003299295	7
+2,2',3,4',5-Pentachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0038591714569741415	12
+2,3,3',4,5-Pentachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004153855262614049	8
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004464531770457191	8
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.009747819129256107	21
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.008249414943637302	20
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.009993029687604094	22
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.008250438021594676	15
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.014408238131069824	29
+cis-Prallethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.016570048288067095	11
+trans-Prallethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.012598117223228159	6
+trans-Resmethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.035407316544381014	25
+cis-Tetramethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.011390403053609726	7
+trans-Tetramethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.007671938772299916	5
+Bifenthrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.008317392628536256	4
+Fenpropathrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0018262734961563218	1
+cis-Phenothrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.05362317674347167	17
+trans-Phenothrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.055637528657780405	18
+trans-Cyphenothrin	2,2',4,4',5,5'-Hexachlorobiphenyl	8.544392729526483e-05	1
+Deltamethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0012048260401045514	2
+Chlorpyrifos oxon	2,2',4,4',5,5'-Hexachlorobiphenyl	0.10394902139677997	20
+Transfluthrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0034393875528529873	5
+cis-Permethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0007810244598898537	2
+trans-Permethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0009490675482231752	2
+cis-Allethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.02254703150653595	17
+trans-Allethrin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004544341027710966	7
+cis-Cypermethrin_isomer1	2,2',4,4',5,5'-Hexachlorobiphenyl	0.003083710444638721	6
+trans-Cypermethrin_isomer1	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0070783174622781895	2
+cis-Cypermethrin_isomer2	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0037440745208052895	7
+trans-Cypermethrin_isomer2	2,2',4,4',5,5'-Hexachlorobiphenyl	0.006725812937401902	11
+cis-Cyfluthrin_isomer1	2,2',4,4',5,5'-Hexachlorobiphenyl	0.00253623645644178	4
+trans-Cyfluthrin_isomer1	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0009332022606898163	2
+cis-Cyfluthrin_isomer2	2,2',4,4',5,5'-Hexachlorobiphenyl	0.001375503454367576	3
+trans-Cyfluthrin_Isomer2	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0007722778329138658	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.02505382806957085	23
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.07259426297081495	31
+Estragole	2,2',4,4',5,5'-Hexachlorobiphenyl	0.04950556355527556	5
+Benzyl benzoate	2,2',4,4',5,5'-Hexachlorobiphenyl	0.018630768924663473	2
+Benzyl cinnamate	2,2',4,4',5,5'-Hexachlorobiphenyl	0.03489598752448985	2
+Camphor	2,2',4,4',5,5'-Hexachlorobiphenyl	0.03874254570256041	4
+Eucalyptol	2,2',4,4',5,5'-Hexachlorobiphenyl	0.04572527642842376	3
+Limonene	2,2',4,4',5,5'-Hexachlorobiphenyl	0.12410274387160589	4
+Isomethyl-alpha-ionone	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0026085367531235803	1
+delta-Iraldeine	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0005863564378650098	1
+Safrole	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004475266007985015	3
+Cashmeran	2,2',4,4',5,5'-Hexachlorobiphenyl	0.07971916446514556	2
+Celestolide	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0032892217073651935	1
+Iprovalicarb isomer 2	2,2',4,4',5,5'-Hexachlorobiphenyl	0.04773131000266582	11
+Propham	2,2',4,4',5,5'-Hexachlorobiphenyl	0.016136412006411936	2
+Pyraclostrobin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0023398715198902687	3
+Isoprocarb	2,2',4,4',5,5'-Hexachlorobiphenyl	0.10604122756839224	3
+Linuron	2,2',4,4',5,5'-Hexachlorobiphenyl	0.008922076603808959	16
+Metobromuron	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0011300410175280353	9
+Monolinuron	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0014770807946401826	5
+Benzoximate	2,2',4,4',5,5'-Hexachlorobiphenyl	0.00027683606708356736	2
+Boscalid	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0027705954199799495	7
+Myclobutanil	2,2',4,4',5,5'-Hexachlorobiphenyl	0.031222762842416714	3
+Oxadixyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.01551951347660607	1
+Terbumeton	2,2',4,4',5,5'-Hexachlorobiphenyl	0.002502937744957565	2
+Rotenone	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0007319350158746077	3
+Enilconazole	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0005270119392198691	4
+Acibenzolar-S-methyl	2,2',4,4',5,5'-Hexachlorobiphenyl	0.004160508007713025	2
+Bupirimate	2,2',4,4',5,5'-Hexachlorobiphenyl	0.08080468626921994	3
+Buprofezin	2,2',4,4',5,5'-Hexachlorobiphenyl	0.00025988672930554003	1
+Ethofumesate	2,2',4,4',5,5'-Hexachlorobiphenyl	0.0663460024179697	3
+Fenamidone	2,2',4,4',5,5'-Hexachlorobiphenyl	0.15068343708487614	5
+Perylene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0014636617538366383	2
+Phenanthrene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0024710004403069264	2
+Anthracene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.004717500425204223	3
+Acenaphthene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0001960607138910452	1
+Fluoranthene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0007611473807255395	1
+Pyrene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.000627899679455808	1
+para-Terphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.007619242445467781	4
+Benzo[b]naphtho[2,1-d]thiophene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.05178589866577296	5
+2,3-Benzofluorene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0033992209805327723	3
+Benzofluoranthene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.007119975030319096	4
+Benzo(k)fluoranthene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.00248459246193105	3
+Indeno[1,2,3-cd]pyrene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0006509986828794137	1
+Dibenzanthracene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0029970884948745907	2
+Benzophenone	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.006104828377873458	4
+4-Methylbenzophenone	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.009167736189038576	4
+2,4,6-Tribromophenol	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.04188242300260232	16
+2,6-Dichloro-4-nitroaniline	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.02826512654930173	9
+1-Methylphenanthrene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.005745346303961563	4
+Triclosan	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.4611869659901674	18
+Drometrizole	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.05418773078955093	3
+Enzacamene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.014277779359114933	8
+1,2,7,9-Tetrachlorodibenzofuran	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.04605972588270846	13
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.9753498863020421	84
+2,4,6-Trichlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.5805879448992385	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.6140346125285668	57
+Mirex	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.007011477479210658	14
+beta-Hexachlorocyclohexane	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0006359860618165683	2
+Pentachlorobenzene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.5608913901302097	21
+Hexachlorobenzene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.7467419102049166	24
+2,4'-Dichlorodiphenyldichloroethylene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.7641798373838772	21
+2,4'-Dichlorodiphenyldichloroethane	2,2',3,4,4',5,5'-Heptachlorobiphenyl	9.151970464457896e-05	1
+2,4'-Dichlorodiphenyltrichloroethane	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0027147453828233383	9
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.07730435152682306	15
+2,4,4'-Trichlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.5660815511299122	10
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.8722428914575099	35
+2,3',4,4',5-Pentachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.8320800417423494	26
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.9352755899262079	59
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.013711494889810213	32
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	1.0	113
+2,2',5,5'-Tetrachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.7611844227913049	22
+2,3',4,6-Tetrachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.7347899407024437	19
+2,3',5',6-Tetrachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.7708539655987829	18
+2,2',3,4',5-Pentachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.8651091150398091	37
+2,3,3',4,5-Pentachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.845550902643604	27
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.8352306127688458	26
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.9249897820680306	61
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.9222123448774304	58
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.9235982049903578	61
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.8969912622071751	43
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.976208506909709	92
+cis-Prallethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0060401317768678684	9
+trans-Prallethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.03672905727843496	7
+trans-Resmethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.019067975355701296	21
+cis-Tetramethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0020759193435894753	4
+cis-Phenothrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.03923566501409712	20
+trans-Phenothrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.033609960140729624	17
+trans-Cyphenothrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.00606200745234444	2
+Deltamethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	8.349157706217078e-05	1
+Chlorpyrifos oxon	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.2596229178762735	23
+Transfluthrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0014869043062233005	1
+cis-Permethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0018447127680138705	2
+trans-Permethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.001910754651025184	2
+cis-Allethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.009336236988763902	11
+trans-Allethrin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.004758621353001777	6
+cis-Cypermethrin_isomer1	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0008847822750449954	3
+trans-Cypermethrin_isomer1	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0034514891132074476	5
+cis-Cypermethrin_isomer2	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0001303172735779344	1
+trans-Cypermethrin_isomer2	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.00645822093050123	9
+cis-Cyfluthrin_isomer1	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.017428736453765355	4
+trans-Cyfluthrin_isomer1	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.015505363506760825	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.07253467161555568	37
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.06495039281321137	45
+Estragole	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.11923273736056167	6
+Benzyl cinnamate	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0006618505531315114	1
+Camphor	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0017448006266173465	1
+Eucalyptol	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.022466445239510684	3
+Coumarin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0070232867321935325	2
+Limonene	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.02203114739569096	5
+delta-Iraldeine	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.007728647144635443	4
+Safrole	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.1017665223346488	7
+Cashmeran	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.029032798749006508	6
+Phantolide	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.00195657145890539	1
+Iprovalicarb isomer 2	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.036579891522938335	10
+Propoxur	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0007583505199632853	1
+Pyraclostrobin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.001302688567500359	1
+Thiobencarb	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.01413713943865387	3
+Isoprocarb	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.023377269888168975	3
+Linuron	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.028779674544305	12
+Metobromuron	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.004928117013561577	9
+Monolinuron	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.02787377874606952	4
+Benalaxyl	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0008979617719859008	1
+Benzoximate	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0015111663311204334	2
+Boscalid	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.01977478686567503	5
+Myclobutanil	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.007315438328449783	3
+Picoxystrobin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.019810192271744353	2
+Terbumeton	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.001929805382808392	2
+Rotenone	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0006136710655687963	5
+Enilconazole	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0029792101611572906	4
+Bupirimate	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0002323416281407549	1
+Buprofezin	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.00015680051055230344	1
+Ethofumesate	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.0008061383383091081	1
+Fenamidone	2,2',3,4,4',5,5'-Heptachlorobiphenyl	0.004534614144447201	6
+Perylene	2,2',5,5'-Tetrachlorobiphenyl	0.00042116604751712907	1
+Anthracene	2,2',5,5'-Tetrachlorobiphenyl	0.00037127522110353355	1
+para-Terphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.0013128561678728988	2
+Benzo[b]naphtho[2,1-d]thiophene	2,2',5,5'-Tetrachlorobiphenyl	0.07952786275014005	6
+2,3-Benzofluorene	2,2',5,5'-Tetrachlorobiphenyl	0.0004437968657145823	1
+Benzofluoranthene	2,2',5,5'-Tetrachlorobiphenyl	0.0011881114754184777	2
+Benzo(k)fluoranthene	2,2',5,5'-Tetrachlorobiphenyl	0.00041167020836161344	1
+Indeno[1,2,3-cd]pyrene	2,2',5,5'-Tetrachlorobiphenyl	0.0015802691971698287	1
+Dibenzanthracene	2,2',5,5'-Tetrachlorobiphenyl	0.0009272063278179762	1
+Benzophenone	2,2',5,5'-Tetrachlorobiphenyl	0.0023158380883554525	3
+4-Methylbenzophenone	2,2',5,5'-Tetrachlorobiphenyl	0.005418703121131172	4
+2,4,6-Tribromophenol	2,2',5,5'-Tetrachlorobiphenyl	0.02751283652196366	8
+2,6-Dichloro-4-nitroaniline	2,2',5,5'-Tetrachlorobiphenyl	0.01033772279883704	8
+1-Methylphenanthrene	2,2',5,5'-Tetrachlorobiphenyl	0.0006877083296611498	2
+Triclosan	2,2',5,5'-Tetrachlorobiphenyl	0.691269802377358	21
+Drometrizole	2,2',5,5'-Tetrachlorobiphenyl	0.0632724978319471	3
+Enzacamene	2,2',5,5'-Tetrachlorobiphenyl	0.016915317111240488	6
+1,2,7,9-Tetrachlorodibenzofuran	2,2',5,5'-Tetrachlorobiphenyl	0.057237522826139586	11
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.7309513871970654	20
+2,4,6-Trichlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.8624927638667467	22
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.42325943102048	19
+Mirex	2,2',5,5'-Tetrachlorobiphenyl	0.004746231566342102	6
+beta-Hexachlorocyclohexane	2,2',5,5'-Tetrachlorobiphenyl	0.0005852060149617447	3
+Pentachlorobenzene	2,2',5,5'-Tetrachlorobiphenyl	0.6146755333423075	20
+Hexachlorobenzene	2,2',5,5'-Tetrachlorobiphenyl	0.7123672325231798	15
+2,4'-Dichlorodiphenyldichloroethylene	2,2',5,5'-Tetrachlorobiphenyl	0.9037640688926135	28
+2,4'-Dichlorodiphenyldichloroethane	2,2',5,5'-Tetrachlorobiphenyl	0.00034216183961345364	1
+2,4'-Dichlorodiphenyltrichloroethane	2,2',5,5'-Tetrachlorobiphenyl	0.027489142564690847	8
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',5,5'-Tetrachlorobiphenyl	0.12380851133710481	7
+2,4,4'-Trichlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.8299641128943893	19
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.9452605960535461	39
+2,3',4,4',5-Pentachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.8557982561458889	29
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.8509696328357519	24
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.0032851524642738823	9
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.7611844227913049	22
+2,2',5,5'-Tetrachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	1.0	62
+2,3',4,6-Tetrachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.9279241954333056	47
+2,3',5',6-Tetrachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.9595885524408313	43
+2,2',3,4',5-Pentachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.9519149539452869	39
+2,3,3',4,5-Pentachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.8662466869923112	28
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.8454795266418706	27
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.7986395397742367	22
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.7968496509294918	30
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.7895128597342054	24
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.7783516842422964	15
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',5,5'-Tetrachlorobiphenyl	0.6903330009006515	20
+cis-Prallethrin	2,2',5,5'-Tetrachlorobiphenyl	0.04397318119980953	20
+trans-Prallethrin	2,2',5,5'-Tetrachlorobiphenyl	0.008261710621601874	14
+trans-Resmethrin	2,2',5,5'-Tetrachlorobiphenyl	0.015267347768118998	11
+cis-Tetramethrin	2,2',5,5'-Tetrachlorobiphenyl	0.03434572301144769	5
+trans-Tetramethrin	2,2',5,5'-Tetrachlorobiphenyl	0.03589167662570932	7
+Bifenthrin	2,2',5,5'-Tetrachlorobiphenyl	0.0005628124979935698	1
+cis-Phenothrin	2,2',5,5'-Tetrachlorobiphenyl	0.04163210299478921	14
+trans-Phenothrin	2,2',5,5'-Tetrachlorobiphenyl	0.038243501985631256	14
+Chlorpyrifos oxon	2,2',5,5'-Tetrachlorobiphenyl	0.05470919403084141	15
+Transfluthrin	2,2',5,5'-Tetrachlorobiphenyl	0.0010779182776093825	2
+cis-Permethrin	2,2',5,5'-Tetrachlorobiphenyl	0.04160498706143725	4
+trans-Permethrin	2,2',5,5'-Tetrachlorobiphenyl	0.040281073542247456	4
+cis-Allethrin	2,2',5,5'-Tetrachlorobiphenyl	0.04324432572790199	16
+trans-Allethrin	2,2',5,5'-Tetrachlorobiphenyl	0.014609797773140152	10
+cis-Cypermethrin_isomer1	2,2',5,5'-Tetrachlorobiphenyl	0.0009772844983703516	2
+trans-Cypermethrin_isomer1	2,2',5,5'-Tetrachlorobiphenyl	0.002601887146768074	5
+cis-Cypermethrin_isomer2	2,2',5,5'-Tetrachlorobiphenyl	0.001601039807308576	6
+trans-Cypermethrin_isomer2	2,2',5,5'-Tetrachlorobiphenyl	0.003701526252007989	6
+cis-Cyfluthrin_isomer1	2,2',5,5'-Tetrachlorobiphenyl	0.001104440279881497	3
+trans-Cyfluthrin_isomer1	2,2',5,5'-Tetrachlorobiphenyl	0.0004008809315960976	1
+cis-Cyfluthrin_isomer2	2,2',5,5'-Tetrachlorobiphenyl	0.0009519261875319616	1
+trans-Cyfluthrin_Isomer2	2,2',5,5'-Tetrachlorobiphenyl	0.0007032371569770416	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',5,5'-Tetrachlorobiphenyl	0.07462912254091043	14
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',5,5'-Tetrachlorobiphenyl	0.04867744180824613	14
+Estragole	2,2',5,5'-Tetrachlorobiphenyl	0.13533567773045405	5
+Benzyl benzoate	2,2',5,5'-Tetrachlorobiphenyl	0.0002008400310938734	1
+Benzyl cinnamate	2,2',5,5'-Tetrachlorobiphenyl	0.0019800526919533192	1
+Camphor	2,2',5,5'-Tetrachlorobiphenyl	0.003063978855995587	1
+Eucalyptol	2,2',5,5'-Tetrachlorobiphenyl	0.020467404444902	2
+Limonene	2,2',5,5'-Tetrachlorobiphenyl	0.013065675403132656	4
+delta-Iraldeine	2,2',5,5'-Tetrachlorobiphenyl	0.0019882810285677386	3
+Safrole	2,2',5,5'-Tetrachlorobiphenyl	0.06550497678945129	5
+Cashmeran	2,2',5,5'-Tetrachlorobiphenyl	0.04206115431474483	5
+Phantolide	2,2',5,5'-Tetrachlorobiphenyl	0.0012362152392252823	1
+Iprovalicarb isomer 2	2,2',5,5'-Tetrachlorobiphenyl	0.013765578651878779	10
+Propoxur	2,2',5,5'-Tetrachlorobiphenyl	0.00012806780891039157	1
+Thiobencarb	2,2',5,5'-Tetrachlorobiphenyl	0.022107291984304726	4
+Isoprocarb	2,2',5,5'-Tetrachlorobiphenyl	0.03524584936001017	3
+Linuron	2,2',5,5'-Tetrachlorobiphenyl	0.02842282944191421	18
+Metobromuron	2,2',5,5'-Tetrachlorobiphenyl	0.02251519817276072	8
+Monolinuron	2,2',5,5'-Tetrachlorobiphenyl	0.013411921343990739	4
+Benalaxyl	2,2',5,5'-Tetrachlorobiphenyl	0.0017129146483228432	2
+Benzoximate	2,2',5,5'-Tetrachlorobiphenyl	0.008610557703666215	8
+Boscalid	2,2',5,5'-Tetrachlorobiphenyl	0.04973993620269476	7
+Myclobutanil	2,2',5,5'-Tetrachlorobiphenyl	0.007494822436846223	5
+Oxadixyl	2,2',5,5'-Tetrachlorobiphenyl	0.002382208071674563	3
+Picoxystrobin	2,2',5,5'-Tetrachlorobiphenyl	0.023916454345042	5
+Terbumeton	2,2',5,5'-Tetrachlorobiphenyl	0.0015257921311260967	2
+Rotenone	2,2',5,5'-Tetrachlorobiphenyl	0.0011418381248196302	4
+Enilconazole	2,2',5,5'-Tetrachlorobiphenyl	0.010065682323320349	9
+Bupirimate	2,2',5,5'-Tetrachlorobiphenyl	0.0005450513313345102	1
+Buprofezin	2,2',5,5'-Tetrachlorobiphenyl	0.0004624734892415036	2
+Carboxin	2,2',5,5'-Tetrachlorobiphenyl	0.0004999688427652801	3
+Ethofumesate	2,2',5,5'-Tetrachlorobiphenyl	0.007959497486693518	5
+Fenamidone	2,2',5,5'-Tetrachlorobiphenyl	0.0005040922793645043	2
+Benzo[b]naphtho[2,1-d]thiophene	2,3',4,6-Tetrachlorobiphenyl	0.05734501542590264	7
+Indeno[1,2,3-cd]pyrene	2,3',4,6-Tetrachlorobiphenyl	0.0020795344733281537	1
+Benzophenone	2,3',4,6-Tetrachlorobiphenyl	0.00028019714776983	1
+4-Methylbenzophenone	2,3',4,6-Tetrachlorobiphenyl	0.0012896138629281484	2
+2,4,6-Tribromophenol	2,3',4,6-Tetrachlorobiphenyl	0.03715096409552081	9
+2,6-Dichloro-4-nitroaniline	2,3',4,6-Tetrachlorobiphenyl	0.004733709428191487	7
+Triclosan	2,3',4,6-Tetrachlorobiphenyl	0.6551069601027353	22
+Drometrizole	2,3',4,6-Tetrachlorobiphenyl	0.06863772616315628	2
+Enzacamene	2,3',4,6-Tetrachlorobiphenyl	0.007082691250462914	4
+1,2,7,9-Tetrachlorodibenzofuran	2,3',4,6-Tetrachlorobiphenyl	0.044415446445729166	9
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.6537589703657494	17
+2,4,6-Trichlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.8894127375159064	23
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.42457806322407404	16
+Mirex	2,3',4,6-Tetrachlorobiphenyl	0.005225031648100124	8
+beta-Hexachlorocyclohexane	2,3',4,6-Tetrachlorobiphenyl	0.0005592134094322749	2
+Pentachlorobenzene	2,3',4,6-Tetrachlorobiphenyl	0.51426599849222	20
+Hexachlorobenzene	2,3',4,6-Tetrachlorobiphenyl	0.5584717533887184	14
+2,4'-Dichlorodiphenyldichloroethylene	2,3',4,6-Tetrachlorobiphenyl	0.9623411842033343	27
+2,4'-Dichlorodiphenyldichloroethane	2,3',4,6-Tetrachlorobiphenyl	0.00046124924010044755	1
+2,4'-Dichlorodiphenyltrichloroethane	2,3',4,6-Tetrachlorobiphenyl	0.029991809581934196	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3',4,6-Tetrachlorobiphenyl	0.03462939270801364	8
+2,4,4'-Trichlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.8868502320490921	20
+2,2',4,5,5'-Pentachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.9006081514741661	34
+2,3',4,4',5-Pentachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.9232250695522012	26
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.8349855732585967	19
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.004424030124141476	11
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.7347899407024437	19
+2,2',5,5'-Tetrachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.9279241954333056	47
+2,3',4,6-Tetrachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	1.0	53
+2,3',5',6-Tetrachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.9844406002275765	39
+2,2',3,4',5-Pentachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.8773054869498866	34
+2,3,3',4,5-Pentachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.9252046507005522	26
+3,3',4,5,5'-Pentachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.9175259531684926	25
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.8273839121694083	19
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.8379070905378911	27
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.823431037562804	21
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.8322080094290027	13
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3',4,6-Tetrachlorobiphenyl	0.7178162220798506	17
+cis-Prallethrin	2,3',4,6-Tetrachlorobiphenyl	0.05452856098139117	15
+trans-Prallethrin	2,3',4,6-Tetrachlorobiphenyl	0.00795429575939903	10
+trans-Resmethrin	2,3',4,6-Tetrachlorobiphenyl	0.0166494644827081	7
+cis-Tetramethrin	2,3',4,6-Tetrachlorobiphenyl	0.04737074997446784	5
+trans-Tetramethrin	2,3',4,6-Tetrachlorobiphenyl	0.048132178813309556	6
+Bifenthrin	2,3',4,6-Tetrachlorobiphenyl	0.0005615463490005897	1
+cis-Phenothrin	2,3',4,6-Tetrachlorobiphenyl	0.04987781487101255	13
+trans-Phenothrin	2,3',4,6-Tetrachlorobiphenyl	0.0454282409943878	12
+Chlorpyrifos oxon	2,3',4,6-Tetrachlorobiphenyl	0.05782798242454511	12
+Transfluthrin	2,3',4,6-Tetrachlorobiphenyl	0.0004303973461900819	2
+cis-Permethrin	2,3',4,6-Tetrachlorobiphenyl	0.05007966410072825	3
+trans-Permethrin	2,3',4,6-Tetrachlorobiphenyl	0.04851043875218641	3
+cis-Allethrin	2,3',4,6-Tetrachlorobiphenyl	0.050500587366503376	15
+trans-Allethrin	2,3',4,6-Tetrachlorobiphenyl	0.010358161317682418	9
+cis-Cypermethrin_isomer1	2,3',4,6-Tetrachlorobiphenyl	0.0011733633862205809	2
+trans-Cypermethrin_isomer1	2,3',4,6-Tetrachlorobiphenyl	0.0031834682531052694	5
+cis-Cypermethrin_isomer2	2,3',4,6-Tetrachlorobiphenyl	0.0015872429619821517	4
+trans-Cypermethrin_isomer2	2,3',4,6-Tetrachlorobiphenyl	0.003405585372489312	3
+cis-Cyfluthrin_isomer1	2,3',4,6-Tetrachlorobiphenyl	0.0006025013533831203	1
+trans-Cyfluthrin_isomer1	2,3',4,6-Tetrachlorobiphenyl	0.0005495741893169517	1
+cis-Cyfluthrin_isomer2	2,3',4,6-Tetrachlorobiphenyl	0.0014019456316427092	2
+trans-Cyfluthrin_Isomer2	2,3',4,6-Tetrachlorobiphenyl	0.0005748551931079619	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3',4,6-Tetrachlorobiphenyl	0.03735099391664553	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3',4,6-Tetrachlorobiphenyl	0.03391024813090513	13
+Estragole	2,3',4,6-Tetrachlorobiphenyl	0.03389042322507666	3
+Benzyl cinnamate	2,3',4,6-Tetrachlorobiphenyl	0.0004454620339514838	1
+Camphor	2,3',4,6-Tetrachlorobiphenyl	0.003980208021195393	1
+Eucalyptol	2,3',4,6-Tetrachlorobiphenyl	0.00457262721337809	1
+Limonene	2,3',4,6-Tetrachlorobiphenyl	0.0027717033690489007	2
+delta-Iraldeine	2,3',4,6-Tetrachlorobiphenyl	0.00030196763288807863	1
+Safrole	2,3',4,6-Tetrachlorobiphenyl	0.023573077299828236	4
+Cashmeran	2,3',4,6-Tetrachlorobiphenyl	0.010367233440568249	3
+Phantolide	2,3',4,6-Tetrachlorobiphenyl	0.00029051899551840743	1
+Iprovalicarb isomer 2	2,3',4,6-Tetrachlorobiphenyl	0.01601012575908806	8
+Thiobencarb	2,3',4,6-Tetrachlorobiphenyl	0.00623299893557882	4
+Isoprocarb	2,3',4,6-Tetrachlorobiphenyl	0.04217049655135773	4
+Linuron	2,3',4,6-Tetrachlorobiphenyl	0.03224080681903614	17
+Metobromuron	2,3',4,6-Tetrachlorobiphenyl	0.026953594820054216	7
+Monolinuron	2,3',4,6-Tetrachlorobiphenyl	0.014040328275677446	4
+Pirimicarb	2,3',4,6-Tetrachlorobiphenyl	0.001241461819593499	1
+Benalaxyl	2,3',4,6-Tetrachlorobiphenyl	0.0013758037282516028	2
+Benzoximate	2,3',4,6-Tetrachlorobiphenyl	0.01108356448697125	6
+Boscalid	2,3',4,6-Tetrachlorobiphenyl	0.020483912370552228	8
+Myclobutanil	2,3',4,6-Tetrachlorobiphenyl	0.007599120501794586	3
+Oxadixyl	2,3',4,6-Tetrachlorobiphenyl	0.0004251471175286938	1
+Picoxystrobin	2,3',4,6-Tetrachlorobiphenyl	0.014364818172697432	4
+Terbumeton	2,3',4,6-Tetrachlorobiphenyl	0.0005247753507303723	2
+Rotenone	2,3',4,6-Tetrachlorobiphenyl	0.0012457425836655796	3
+Enilconazole	2,3',4,6-Tetrachlorobiphenyl	0.0060161446391237584	9
+Bupirimate	2,3',4,6-Tetrachlorobiphenyl	0.0018633733723772024	2
+Ethofumesate	2,3',4,6-Tetrachlorobiphenyl	0.012907605412617965	6
+Fenamidone	2,3',4,6-Tetrachlorobiphenyl	0.0006132574916066991	2
+Benzo[b]naphtho[2,1-d]thiophene	2,3',5',6-Tetrachlorobiphenyl	0.06003848982907359	6
+Indeno[1,2,3-cd]pyrene	2,3',5',6-Tetrachlorobiphenyl	0.000985679668989835	1
+Benzophenone	2,3',5',6-Tetrachlorobiphenyl	0.00047700690869775477	1
+4-Methylbenzophenone	2,3',5',6-Tetrachlorobiphenyl	0.0020859057659371426	2
+2,4,6-Tribromophenol	2,3',5',6-Tetrachlorobiphenyl	0.032758698621583586	6
+2,6-Dichloro-4-nitroaniline	2,3',5',6-Tetrachlorobiphenyl	0.0030732405527375555	4
+Triclosan	2,3',5',6-Tetrachlorobiphenyl	0.6765734325084884	18
+Drometrizole	2,3',5',6-Tetrachlorobiphenyl	0.06506945153043436	2
+Enzacamene	2,3',5',6-Tetrachlorobiphenyl	0.008747440913140433	4
+1,2,7,9-Tetrachlorodibenzofuran	2,3',5',6-Tetrachlorobiphenyl	0.044693975211727056	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.698482541284872	16
+2,4,6-Trichlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9040960082113918	18
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.4429954455313881	17
+Mirex	2,3',5',6-Tetrachlorobiphenyl	0.004096009534150997	6
+beta-Hexachlorocyclohexane	2,3',5',6-Tetrachlorobiphenyl	0.0004311988615687551	1
+Pentachlorobenzene	2,3',5',6-Tetrachlorobiphenyl	0.5376356579035267	18
+Hexachlorobenzene	2,3',5',6-Tetrachlorobiphenyl	0.6022556710271049	14
+2,4'-Dichlorodiphenyldichloroethylene	2,3',5',6-Tetrachlorobiphenyl	0.974893212632008	25
+2,4'-Dichlorodiphenyldichloroethane	2,3',5',6-Tetrachlorobiphenyl	0.00044951070983905345	1
+2,4'-Dichlorodiphenyltrichloroethane	2,3',5',6-Tetrachlorobiphenyl	0.015810578725966234	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3',5',6-Tetrachlorobiphenyl	0.0526612267738756	7
+2,4,4'-Trichlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.8950994346329642	16
+2,2',4,5,5'-Pentachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9363815191286398	29
+2,3',4,4',5-Pentachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9356852340951736	26
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.8687617879906963	20
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.0022943862003299295	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.7708539655987829	18
+2,2',5,5'-Tetrachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9595885524408313	43
+2,3',4,6-Tetrachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9844406002275765	39
+2,3',5',6-Tetrachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9999999999999994	43
+2,2',3,4',5-Pentachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9176884117968882	29
+2,3,3',4,5-Pentachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9394653832274841	25
+3,3',4,5,5'-Pentachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.9281425708906242	24
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.8511102212162124	19
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.8588885971807211	25
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.8459652964447236	21
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.8522206009934189	13
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3',5',6-Tetrachlorobiphenyl	0.7416670622859031	17
+cis-Prallethrin	2,3',5',6-Tetrachlorobiphenyl	0.046432784557072095	14
+trans-Prallethrin	2,3',5',6-Tetrachlorobiphenyl	0.006764666981149781	9
+trans-Resmethrin	2,3',5',6-Tetrachlorobiphenyl	0.015226082499855931	5
+cis-Tetramethrin	2,3',5',6-Tetrachlorobiphenyl	0.040865069323637156	5
+trans-Tetramethrin	2,3',5',6-Tetrachlorobiphenyl	0.04250892916116957	6
+Bifenthrin	2,3',5',6-Tetrachlorobiphenyl	0.0004771498134388796	1
+cis-Phenothrin	2,3',5',6-Tetrachlorobiphenyl	0.04304849308855859	10
+trans-Phenothrin	2,3',5',6-Tetrachlorobiphenyl	0.03915960291382253	10
+Chlorpyrifos oxon	2,3',5',6-Tetrachlorobiphenyl	0.05680709769080897	9
+Transfluthrin	2,3',5',6-Tetrachlorobiphenyl	0.00037585713422570054	1
+cis-Permethrin	2,3',5',6-Tetrachlorobiphenyl	0.04844290287391145	3
+trans-Permethrin	2,3',5',6-Tetrachlorobiphenyl	0.04680365134770825	3
+cis-Allethrin	2,3',5',6-Tetrachlorobiphenyl	0.045366902099611146	10
+trans-Allethrin	2,3',5',6-Tetrachlorobiphenyl	0.0074035261027885265	7
+cis-Cypermethrin_isomer1	2,3',5',6-Tetrachlorobiphenyl	0.0011338683524547252	2
+trans-Cypermethrin_isomer1	2,3',5',6-Tetrachlorobiphenyl	0.0014012176095961725	3
+cis-Cypermethrin_isomer2	2,3',5',6-Tetrachlorobiphenyl	0.0015051019236199217	4
+trans-Cypermethrin_isomer2	2,3',5',6-Tetrachlorobiphenyl	0.0031796058073165945	3
+cis-Cyfluthrin_isomer2	2,3',5',6-Tetrachlorobiphenyl	0.001117296525683451	1
+trans-Cyfluthrin_Isomer2	2,3',5',6-Tetrachlorobiphenyl	0.0003801039424022657	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3',5',6-Tetrachlorobiphenyl	0.04667868122047747	12
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3',5',6-Tetrachlorobiphenyl	0.038279948011862706	12
+Estragole	2,3',5',6-Tetrachlorobiphenyl	0.05389864280461267	3
+Benzyl benzoate	2,3',5',6-Tetrachlorobiphenyl	0.0002387426858543849	1
+Benzyl cinnamate	2,3',5',6-Tetrachlorobiphenyl	0.0007758773030103196	1
+Camphor	2,3',5',6-Tetrachlorobiphenyl	0.0035496328806856403	1
+Eucalyptol	2,3',5',6-Tetrachlorobiphenyl	0.007318608815431146	1
+Limonene	2,3',5',6-Tetrachlorobiphenyl	0.004594526261245356	2
+delta-Iraldeine	2,3',5',6-Tetrachlorobiphenyl	0.0003148856195354372	1
+Safrole	2,3',5',6-Tetrachlorobiphenyl	0.031306725812855825	3
+Cashmeran	2,3',5',6-Tetrachlorobiphenyl	0.016411864410886587	3
+Phantolide	2,3',5',6-Tetrachlorobiphenyl	0.0004945787959413834	1
+Iprovalicarb isomer 2	2,3',5',6-Tetrachlorobiphenyl	0.014676448176067603	6
+Thiobencarb	2,3',5',6-Tetrachlorobiphenyl	0.00912921463042318	4
+Isoprocarb	2,3',5',6-Tetrachlorobiphenyl	0.03914406677688857	3
+Linuron	2,3',5',6-Tetrachlorobiphenyl	0.027313251250188752	13
+Metobromuron	2,3',5',6-Tetrachlorobiphenyl	0.022827242709792906	5
+Monolinuron	2,3',5',6-Tetrachlorobiphenyl	0.014533311750232467	2
+Benalaxyl	2,3',5',6-Tetrachlorobiphenyl	0.001279296066754329	2
+Benzoximate	2,3',5',6-Tetrachlorobiphenyl	0.005131009018763247	4
+Boscalid	2,3',5',6-Tetrachlorobiphenyl	0.020032172709812453	5
+Myclobutanil	2,3',5',6-Tetrachlorobiphenyl	0.007925809276885284	4
+Picoxystrobin	2,3',5',6-Tetrachlorobiphenyl	0.014979687387616016	5
+Terbumeton	2,3',5',6-Tetrachlorobiphenyl	0.0006902844260956325	2
+Rotenone	2,3',5',6-Tetrachlorobiphenyl	0.0008087022979127222	2
+Enilconazole	2,3',5',6-Tetrachlorobiphenyl	0.006353080511695715	8
+Bupirimate	2,3',5',6-Tetrachlorobiphenyl	0.0007093028538553828	1
+Buprofezin	2,3',5',6-Tetrachlorobiphenyl	0.0004730054314827068	1
+Carboxin	2,3',5',6-Tetrachlorobiphenyl	0.00038347994221797545	2
+Ethofumesate	2,3',5',6-Tetrachlorobiphenyl	0.006855340958446637	4
+Fenamidone	2,3',5',6-Tetrachlorobiphenyl	0.0006023439826045464	2
+Perylene	2,2',3,4',5-Pentachlorobiphenyl	0.00072829765065908	1
+Anthracene	2,2',3,4',5-Pentachlorobiphenyl	0.001150149905347515	1
+para-Terphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.0029806049722147085	2
+Benzo[b]naphtho[2,1-d]thiophene	2,2',3,4',5-Pentachlorobiphenyl	0.07801713341303264	6
+2,3-Benzofluorene	2,2',3,4',5-Pentachlorobiphenyl	0.001374810097959141	1
+Benzofluoranthene	2,2',3,4',5-Pentachlorobiphenyl	0.0028423160021878906	2
+Benzo(k)fluoranthene	2,2',3,4',5-Pentachlorobiphenyl	0.0007118770550560662	1
+Dibenzanthracene	2,2',3,4',5-Pentachlorobiphenyl	0.0016033633152696166	1
+Benzophenone	2,2',3,4',5-Pentachlorobiphenyl	0.004553894722023777	4
+4-Methylbenzophenone	2,2',3,4',5-Pentachlorobiphenyl	0.008901752905838388	5
+2,4,6-Tribromophenol	2,2',3,4',5-Pentachlorobiphenyl	0.029945251391413304	9
+2,6-Dichloro-4-nitroaniline	2,2',3,4',5-Pentachlorobiphenyl	0.016783181890613428	7
+1-Methylphenanthrene	2,2',3,4',5-Pentachlorobiphenyl	0.0019410235577816527	2
+Triclosan	2,2',3,4',5-Pentachlorobiphenyl	0.64831378873081	24
+Drometrizole	2,2',3,4',5-Pentachlorobiphenyl	0.060289976526990974	2
+Enzacamene	2,2',3,4',5-Pentachlorobiphenyl	0.019066521423779192	6
+1,2,7,9-Tetrachlorodibenzofuran	2,2',3,4',5-Pentachlorobiphenyl	0.04975256915476652	9
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.8484752572847247	34
+2,4,6-Trichlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.775515170307771	16
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.49765652825726114	28
+Mirex	2,2',3,4',5-Pentachlorobiphenyl	0.010467427654695582	12
+beta-Hexachlorocyclohexane	2,2',3,4',5-Pentachlorobiphenyl	0.003781065464669588	2
+Pentachlorobenzene	2,2',3,4',5-Pentachlorobiphenyl	0.6384950651753929	22
+Hexachlorobenzene	2,2',3,4',5-Pentachlorobiphenyl	0.7794429463442949	21
+2,4'-Dichlorodiphenyldichloroethylene	2,2',3,4',5-Pentachlorobiphenyl	0.8774108036446048	23
+2,4'-Dichlorodiphenyltrichloroethane	2,2',3,4',5-Pentachlorobiphenyl	0.012546631319518152	8
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,2',3,4',5-Pentachlorobiphenyl	0.1209957215845499	11
+2,4,4'-Trichlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.7444436980425915	13
+2,2',4,5,5'-Pentachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.9944110981086376	69
+2,3',4,4',5-Pentachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.9073634898154832	48
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.9324614264113015	46
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.0038591714569741415	12
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.8651091150398091	37
+2,2',5,5'-Tetrachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.9519149539452869	39
+2,3',4,6-Tetrachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.8773054869498866	34
+2,3',5',6-Tetrachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.9176884117968882	29
+2,2',3,4',5-Pentachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.9999999999999966	80
+2,3,3',4,5-Pentachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.9175018671686843	48
+3,3',4,5,5'-Pentachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.903360163095683	50
+2,3',4,4',5',6-Hexachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.8851973502938102	45
+2,3,3',4,5,6-Hexachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.88451455566365	55
+2,3,3',4',5',6-Hexachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.8803821125743873	49
+2,3,3',4',5,6-Hexachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.8560112568755651	32
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,2',3,4',5-Pentachlorobiphenyl	0.8013419302346979	34
+cis-Prallethrin	2,2',3,4',5-Pentachlorobiphenyl	0.009260258421627594	16
+trans-Prallethrin	2,2',3,4',5-Pentachlorobiphenyl	0.036997400350402915	12
+trans-Resmethrin	2,2',3,4',5-Pentachlorobiphenyl	0.009669658634286853	16
+cis-Tetramethrin	2,2',3,4',5-Pentachlorobiphenyl	0.003493127856843652	6
+trans-Tetramethrin	2,2',3,4',5-Pentachlorobiphenyl	0.005297780707634716	6
+Bifenthrin	2,2',3,4',5-Pentachlorobiphenyl	0.004117556048099876	2
+cis-Phenothrin	2,2',3,4',5-Pentachlorobiphenyl	0.018598846901967496	21
+trans-Phenothrin	2,2',3,4',5-Pentachlorobiphenyl	0.01793768405648216	19
+Chlorpyrifos oxon	2,2',3,4',5-Pentachlorobiphenyl	0.11967064297727308	19
+Transfluthrin	2,2',3,4',5-Pentachlorobiphenyl	0.0016007921735569735	2
+cis-Permethrin	2,2',3,4',5-Pentachlorobiphenyl	0.00997073631221497	2
+trans-Permethrin	2,2',3,4',5-Pentachlorobiphenyl	0.009651080113237193	2
+cis-Allethrin	2,2',3,4',5-Pentachlorobiphenyl	0.01771433872314348	18
+trans-Allethrin	2,2',3,4',5-Pentachlorobiphenyl	0.030481054423627748	11
+cis-Cypermethrin_isomer1	2,2',3,4',5-Pentachlorobiphenyl	0.0005581699209454029	3
+trans-Cypermethrin_isomer1	2,2',3,4',5-Pentachlorobiphenyl	0.0051295530498793734	5
+cis-Cypermethrin_isomer2	2,2',3,4',5-Pentachlorobiphenyl	0.0003773019311374033	2
+trans-Cypermethrin_isomer2	2,2',3,4',5-Pentachlorobiphenyl	0.0033618046707565427	9
+cis-Cyfluthrin_isomer1	2,2',3,4',5-Pentachlorobiphenyl	0.019555974680316543	6
+trans-Cyfluthrin_isomer1	2,2',3,4',5-Pentachlorobiphenyl	0.01606884067429175	4
+cis-Cyfluthrin_isomer2	2,2',3,4',5-Pentachlorobiphenyl	0.00021510173833741482	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,2',3,4',5-Pentachlorobiphenyl	0.07647763411080956	16
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,2',3,4',5-Pentachlorobiphenyl	0.055580812026557104	22
+Estragole	2,2',3,4',5-Pentachlorobiphenyl	0.16266014868989426	5
+Benzyl cinnamate	2,2',3,4',5-Pentachlorobiphenyl	0.0015785290851178318	1
+Camphor	2,2',3,4',5-Pentachlorobiphenyl	0.0026631891004685027	1
+Eucalyptol	2,2',3,4',5-Pentachlorobiphenyl	0.025470555937760937	2
+Limonene	2,2',3,4',5-Pentachlorobiphenyl	0.02036089211877609	4
+delta-Iraldeine	2,2',3,4',5-Pentachlorobiphenyl	0.004562540945982812	3
+Safrole	2,2',3,4',5-Pentachlorobiphenyl	0.09992794587764317	5
+Cashmeran	2,2',3,4',5-Pentachlorobiphenyl	0.04602554128113853	5
+Phantolide	2,2',3,4',5-Pentachlorobiphenyl	0.001992321442842121	1
+Iprovalicarb isomer 2	2,2',3,4',5-Pentachlorobiphenyl	0.022835433872259506	12
+Propoxur	2,2',3,4',5-Pentachlorobiphenyl	0.00039673312390345414	1
+Thiobencarb	2,2',3,4',5-Pentachlorobiphenyl	0.023452863944571647	4
+Isoprocarb	2,2',3,4',5-Pentachlorobiphenyl	0.03157499427651214	3
+Linuron	2,2',3,4',5-Pentachlorobiphenyl	0.02618309823350622	16
+Metobromuron	2,2',3,4',5-Pentachlorobiphenyl	0.0033797844771960013	10
+Monolinuron	2,2',3,4',5-Pentachlorobiphenyl	0.019643898999420425	3
+Benalaxyl	2,2',3,4',5-Pentachlorobiphenyl	0.00187131798906763	2
+Benzoximate	2,2',3,4',5-Pentachlorobiphenyl	0.005709189030118837	9
+Boscalid	2,2',3,4',5-Pentachlorobiphenyl	0.04240191361955959	9
+Myclobutanil	2,2',3,4',5-Pentachlorobiphenyl	0.007555551655475711	4
+Oxadixyl	2,2',3,4',5-Pentachlorobiphenyl	6.67395426586992e-05	1
+Picoxystrobin	2,2',3,4',5-Pentachlorobiphenyl	0.024154583545242733	2
+Terbumeton	2,2',3,4',5-Pentachlorobiphenyl	0.0021399318878243187	2
+Rotenone	2,2',3,4',5-Pentachlorobiphenyl	0.0020324203463354708	6
+Enilconazole	2,2',3,4',5-Pentachlorobiphenyl	0.00928018933749883	8
+Bupirimate	2,2',3,4',5-Pentachlorobiphenyl	0.00042854999502191357	1
+Ethofumesate	2,2',3,4',5-Pentachlorobiphenyl	0.001848819859420678	2
+Fenamidone	2,2',3,4',5-Pentachlorobiphenyl	0.0009962252275582525	2
+Benzo[b]naphtho[2,1-d]thiophene	2,3,3',4,5-Pentachlorobiphenyl	0.037027534181693036	3
+2,4,6-Tribromophenol	2,3,3',4,5-Pentachlorobiphenyl	0.03141567160663717	6
+2,6-Dichloro-4-nitroaniline	2,3,3',4,5-Pentachlorobiphenyl	0.004003950033761881	4
+Triclosan	2,3,3',4,5-Pentachlorobiphenyl	0.6043552036337142	20
+Drometrizole	2,3,3',4,5-Pentachlorobiphenyl	0.053964321148437924	1
+Enzacamene	2,3,3',4,5-Pentachlorobiphenyl	0.0040533363277023456	2
+1,2,7,9-Tetrachlorodibenzofuran	2,3,3',4,5-Pentachlorobiphenyl	0.035708440553896104	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.7649860032709415	24
+2,4,6-Trichlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.7966859577584181	13
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.5084404473342198	18
+Mirex	2,3,3',4,5-Pentachlorobiphenyl	0.0122677929078722	9
+beta-Hexachlorocyclohexane	2,3,3',4,5-Pentachlorobiphenyl	0.004075622123667033	1
+Pentachlorobenzene	2,3,3',4,5-Pentachlorobiphenyl	0.5084159444985893	18
+Hexachlorobenzene	2,3,3',4,5-Pentachlorobiphenyl	0.5915627935556569	15
+2,4'-Dichlorodiphenyldichloroethylene	2,3,3',4,5-Pentachlorobiphenyl	0.9403129523510086	20
+2,4'-Dichlorodiphenyltrichloroethane	2,3,3',4,5-Pentachlorobiphenyl	0.012333495913028602	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3,3',4,5-Pentachlorobiphenyl	0.01987057818667825	8
+2,4,4'-Trichlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.7982062223235955	13
+2,2',4,5,5'-Pentachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9483478680919653	47
+2,3',4,4',5-Pentachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.995317292448355	42
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9225374464047382	34
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.004153855262614049	8
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.845550902643604	27
+2,2',5,5'-Tetrachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.8662466869923112	28
+2,3',4,6-Tetrachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9252046507005522	26
+2,3',5',6-Tetrachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9394653832274841	25
+2,2',3,4',5-Pentachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9175018671686843	48
+2,3,3',4,5-Pentachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	1.0	49
+3,3',4,5,5'-Pentachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9959440763945056	42
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9292240100127073	35
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9465003627710208	44
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9320210377138928	39
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.9349091913821012	27
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3,3',4,5-Pentachlorobiphenyl	0.850817402844601	26
+cis-Prallethrin	2,3,3',4,5-Pentachlorobiphenyl	0.010549050814252699	11
+trans-Prallethrin	2,3,3',4,5-Pentachlorobiphenyl	0.03823460564130744	9
+trans-Resmethrin	2,3,3',4,5-Pentachlorobiphenyl	0.007520104721504909	10
+cis-Tetramethrin	2,3,3',4,5-Pentachlorobiphenyl	0.003929331964169371	2
+trans-Tetramethrin	2,3,3',4,5-Pentachlorobiphenyl	0.005573266100628339	3
+Bifenthrin	2,3,3',4,5-Pentachlorobiphenyl	0.0004731378729453046	1
+cis-Phenothrin	2,3,3',4,5-Pentachlorobiphenyl	0.0193693642328427	12
+trans-Phenothrin	2,3,3',4,5-Pentachlorobiphenyl	0.018631881987897978	10
+Chlorpyrifos oxon	2,3,3',4,5-Pentachlorobiphenyl	0.12154001674811421	12
+cis-Permethrin	2,3,3',4,5-Pentachlorobiphenyl	0.019153223008371457	2
+trans-Permethrin	2,3,3',4,5-Pentachlorobiphenyl	0.018519704030065212	2
+cis-Allethrin	2,3,3',4,5-Pentachlorobiphenyl	0.012819459673217683	9
+trans-Allethrin	2,3,3',4,5-Pentachlorobiphenyl	0.03419780669290696	8
+cis-Cypermethrin_isomer1	2,3,3',4,5-Pentachlorobiphenyl	0.0006290372377731798	2
+trans-Cypermethrin_isomer1	2,3,3',4,5-Pentachlorobiphenyl	0.0057557300459130985	4
+cis-Cypermethrin_isomer2	2,3,3',4,5-Pentachlorobiphenyl	0.0003165479528871584	1
+trans-Cypermethrin_isomer2	2,3,3',4,5-Pentachlorobiphenyl	0.0034848127079394856	5
+cis-Cyfluthrin_isomer1	2,3,3',4,5-Pentachlorobiphenyl	0.02256825295999762	3
+trans-Cyfluthrin_isomer1	2,3,3',4,5-Pentachlorobiphenyl	0.018440624788487247	2
+cis-Cyfluthrin_isomer2	2,3,3',4,5-Pentachlorobiphenyl	0.000442819897349872	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3,3',4,5-Pentachlorobiphenyl	0.0377613253418513	12
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3,3',4,5-Pentachlorobiphenyl	0.03958395513666824	15
+Estragole	2,3,3',4,5-Pentachlorobiphenyl	0.010270043488002723	1
+Benzyl cinnamate	2,3,3',4,5-Pentachlorobiphenyl	0.0001465929769828378	1
+Camphor	2,3,3',4,5-Pentachlorobiphenyl	0.0030965233322804617	1
+Eucalyptol	2,3,3',4,5-Pentachlorobiphenyl	0.0019866514422613693	1
+Limonene	2,3,3',4,5-Pentachlorobiphenyl	0.000528902787619431	1
+Safrole	2,3,3',4,5-Pentachlorobiphenyl	0.008752033043937478	2
+Cashmeran	2,3,3',4,5-Pentachlorobiphenyl	0.00423688248854623	1
+Iprovalicarb isomer 2	2,3,3',4,5-Pentachlorobiphenyl	0.018846430839962566	8
+Thiobencarb	2,3,3',4,5-Pentachlorobiphenyl	0.0024107790930365555	2
+Isoprocarb	2,3,3',4,5-Pentachlorobiphenyl	0.035040869247972666	3
+Linuron	2,3,3',4,5-Pentachlorobiphenyl	0.02944725655755576	9
+Metobromuron	2,3,3',4,5-Pentachlorobiphenyl	0.003056908086860228	4
+Monolinuron	2,3,3',4,5-Pentachlorobiphenyl	0.021116511063135213	3
+Benzoximate	2,3,3',4,5-Pentachlorobiphenyl	0.0017234207749020276	3
+Boscalid	2,3,3',4,5-Pentachlorobiphenyl	0.005098235125700376	6
+Myclobutanil	2,3,3',4,5-Pentachlorobiphenyl	0.008815847185326965	3
+Rotenone	2,3,3',4,5-Pentachlorobiphenyl	0.00146986192207487	2
+Enilconazole	2,3,3',4,5-Pentachlorobiphenyl	0.005610981542424676	5
+Bupirimate	2,3,3',4,5-Pentachlorobiphenyl	0.0006039078618544999	1
+Ethofumesate	2,3,3',4,5-Pentachlorobiphenyl	0.0027138858900585504	2
+Benzo[b]naphtho[2,1-d]thiophene	3,3',4,5,5'-Pentachlorobiphenyl	0.04407347926278596	3
+4-Methylbenzophenone	3,3',4,5,5'-Pentachlorobiphenyl	0.00020443287280913188	1
+2,4,6-Tribromophenol	3,3',4,5,5'-Pentachlorobiphenyl	0.037205613908455726	5
+2,6-Dichloro-4-nitroaniline	3,3',4,5,5'-Pentachlorobiphenyl	0.00453209705755011	4
+Triclosan	3,3',4,5,5'-Pentachlorobiphenyl	0.601697116202181	19
+Drometrizole	3,3',4,5,5'-Pentachlorobiphenyl	0.05340306548582882	1
+Enzacamene	3,3',4,5,5'-Pentachlorobiphenyl	0.002888973334263251	2
+1,2,7,9-Tetrachlorodibenzofuran	3,3',4,5,5'-Pentachlorobiphenyl	0.03524401860057974	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.7496768484007726	24
+2,4,6-Trichlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.7918096743171776	13
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.5050014989777962	19
+Mirex	3,3',4,5,5'-Pentachlorobiphenyl	0.014142468942441618	9
+beta-Hexachlorocyclohexane	3,3',4,5,5'-Pentachlorobiphenyl	0.004676701954288981	1
+Pentachlorobenzene	3,3',4,5,5'-Pentachlorobiphenyl	0.4953621970562452	17
+Hexachlorobenzene	3,3',4,5,5'-Pentachlorobiphenyl	0.5674390267810794	14
+2,4'-Dichlorodiphenyldichloroethylene	3,3',4,5,5'-Pentachlorobiphenyl	0.9324540882831643	18
+2,4'-Dichlorodiphenyltrichloroethane	3,3',4,5,5'-Pentachlorobiphenyl	0.014358618397942696	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	3,3',4,5,5'-Pentachlorobiphenyl	0.011246678040099038	6
+2,4,4'-Trichlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.7959563802711728	11
+2,2',4,5,5'-Pentachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9362500131914288	46
+2,3',4,4',5-Pentachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9975072420063641	46
+2,2',3,4,4',5'-Hexachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9128556844979023	33
+2,2',4,4',5,5'-Hexachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.004464531770457191	8
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.8352306127688458	26
+2,2',5,5'-Tetrachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.8454795266418706	27
+2,3',4,6-Tetrachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9175259531684926	25
+2,3',5',6-Tetrachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9281425708906242	24
+2,2',3,4',5-Pentachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.903360163095683	50
+2,3,3',4,5-Pentachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9959440763945056	42
+3,3',4,5,5'-Pentachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	1.0	50
+2,3',4,4',5',6-Hexachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9253939914075221	34
+2,3,3',4,5,6-Hexachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9433495766671575	42
+2,3,3',4',5',6-Hexachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9284922330569042	38
+2,3,3',4',5,6-Hexachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.9294121759856865	27
+2,3,3',4',5,5',6-Heptachlorobiphenyl	3,3',4,5,5'-Pentachlorobiphenyl	0.8441283172419195	25
+cis-Prallethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.011354791566824235	12
+trans-Prallethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.04257877941189913	8
+trans-Resmethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.008091310355440796	11
+cis-Tetramethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.002799655400714506	2
+trans-Tetramethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.0036463768678018428	2
+Bifenthrin	3,3',4,5,5'-Pentachlorobiphenyl	0.0003978579086981779	1
+cis-Phenothrin	3,3',4,5,5'-Pentachlorobiphenyl	0.021751809515406187	14
+trans-Phenothrin	3,3',4,5,5'-Pentachlorobiphenyl	0.021122231308815454	11
+Chlorpyrifos oxon	3,3',4,5,5'-Pentachlorobiphenyl	0.12500759429999075	11
+cis-Permethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.00248137063936272	1
+trans-Permethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.002437018401469839	1
+cis-Allethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.010901621980501212	10
+trans-Allethrin	3,3',4,5,5'-Pentachlorobiphenyl	0.028728451681595036	7
+cis-Cypermethrin_isomer1	3,3',4,5,5'-Pentachlorobiphenyl	0.0005206458457239488	1
+trans-Cypermethrin_isomer1	3,3',4,5,5'-Pentachlorobiphenyl	0.00646003444698469	4
+trans-Cypermethrin_isomer2	3,3',4,5,5'-Pentachlorobiphenyl	0.003753254494955211	6
+cis-Cyfluthrin_isomer1	3,3',4,5,5'-Pentachlorobiphenyl	0.02465044679009247	4
+trans-Cyfluthrin_isomer1	3,3',4,5,5'-Pentachlorobiphenyl	0.020150965371930257	2
+cis-Cyfluthrin_isomer2	3,3',4,5,5'-Pentachlorobiphenyl	0.00028592572069745747	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	3,3',4,5,5'-Pentachlorobiphenyl	0.035240647662392315	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	3,3',4,5,5'-Pentachlorobiphenyl	0.04172808047114822	15
+Estragole	3,3',4,5,5'-Pentachlorobiphenyl	0.0025911332351989565	1
+Camphor	3,3',4,5,5'-Pentachlorobiphenyl	0.0030112796532182555	1
+delta-Iraldeine	3,3',4,5,5'-Pentachlorobiphenyl	0.0003717682071534169	1
+Safrole	3,3',4,5,5'-Pentachlorobiphenyl	0.009240315556596164	2
+Cashmeran	3,3',4,5,5'-Pentachlorobiphenyl	0.00045512637099305554	1
+Iprovalicarb isomer 2	3,3',4,5,5'-Pentachlorobiphenyl	0.016241021607748173	8
+Thiobencarb	3,3',4,5,5'-Pentachlorobiphenyl	0.0005659769601568018	2
+Isoprocarb	3,3',4,5,5'-Pentachlorobiphenyl	0.03449030377628916	3
+Linuron	3,3',4,5,5'-Pentachlorobiphenyl	0.028464144416020767	10
+Metobromuron	3,3',4,5,5'-Pentachlorobiphenyl	0.003360787856046029	5
+Monolinuron	3,3',4,5,5'-Pentachlorobiphenyl	0.020837177564105525	2
+Benalaxyl	3,3',4,5,5'-Pentachlorobiphenyl	0.0007255216601874955	1
+Benzoximate	3,3',4,5,5'-Pentachlorobiphenyl	0.006819468348648617	4
+Boscalid	3,3',4,5,5'-Pentachlorobiphenyl	0.0012081485664747961	3
+Myclobutanil	3,3',4,5,5'-Pentachlorobiphenyl	0.008913324451007542	3
+Picoxystrobin	3,3',4,5,5'-Pentachlorobiphenyl	0.008632863486942428	1
+Terbumeton	3,3',4,5,5'-Pentachlorobiphenyl	0.0003790632451489593	1
+Rotenone	3,3',4,5,5'-Pentachlorobiphenyl	0.002358563231982689	4
+Enilconazole	3,3',4,5,5'-Pentachlorobiphenyl	0.006209083725527417	5
+Bupirimate	3,3',4,5,5'-Pentachlorobiphenyl	0.0007286930874892002	1
+Ethofumesate	3,3',4,5,5'-Pentachlorobiphenyl	0.0030914565931732373	2
+Fenamidone	3,3',4,5,5'-Pentachlorobiphenyl	0.0007132215414105701	1
+Anthracene	2,3',4,4',5',6-Hexachlorobiphenyl	0.0005523721714964452	1
+para-Terphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.000772216959887446	1
+Benzo[b]naphtho[2,1-d]thiophene	2,3',4,4',5',6-Hexachlorobiphenyl	0.0408295078816938	5
+2,3-Benzofluorene	2,3',4,4',5',6-Hexachlorobiphenyl	0.0006602677056913536	1
+Benzofluoranthene	2,3',4,4',5',6-Hexachlorobiphenyl	0.0008563836431906614	1
+Benzophenone	2,3',4,4',5',6-Hexachlorobiphenyl	0.001257536370659549	2
+4-Methylbenzophenone	2,3',4,4',5',6-Hexachlorobiphenyl	0.0029007327848312903	3
+2,4,6-Tribromophenol	2,3',4,4',5',6-Hexachlorobiphenyl	0.038805255186813686	11
+2,6-Dichloro-4-nitroaniline	2,3',4,4',5',6-Hexachlorobiphenyl	0.007305380531072601	6
+1-Methylphenanthrene	2,3',4,4',5',6-Hexachlorobiphenyl	0.0008172762830613271	1
+Triclosan	2,3',4,4',5',6-Hexachlorobiphenyl	0.5402530979682878	21
+Drometrizole	2,3',4,4',5',6-Hexachlorobiphenyl	0.04782412362163693	2
+Enzacamene	2,3',4,4',5',6-Hexachlorobiphenyl	0.006594960515081105	5
+1,2,7,9-Tetrachlorodibenzofuran	2,3',4,4',5',6-Hexachlorobiphenyl	0.03299480168854875	10
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.8633189332984856	49
+2,4,6-Trichlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.6809680367874502	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.5802430381650304	37
+Mirex	2,3',4,4',5',6-Hexachlorobiphenyl	0.01252373385117648	14
+beta-Hexachlorocyclohexane	2,3',4,4',5',6-Hexachlorobiphenyl	0.0005716571298357186	1
+Pentachlorobenzene	2,3',4,4',5',6-Hexachlorobiphenyl	0.5263945292137611	24
+Hexachlorobenzene	2,3',4,4',5',6-Hexachlorobiphenyl	0.6591272535439028	25
+2,4'-Dichlorodiphenyldichloroethylene	2,3',4,4',5',6-Hexachlorobiphenyl	0.8563910827059005	20
+2,4'-Dichlorodiphenyldichloroethane	2,3',4,4',5',6-Hexachlorobiphenyl	0.00020257715140107105	1
+2,4'-Dichlorodiphenyltrichloroethane	2,3',4,4',5',6-Hexachlorobiphenyl	0.002823191585486429	8
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3',4,4',5',6-Hexachlorobiphenyl	0.037480245124947714	15
+2,4,4'-Trichlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.6773097061593552	10
+2,2',4,5,5'-Pentachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9084650829381998	42
+2,3',4,4',5-Pentachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9207582826706713	34
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9850697613876546	70
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.009747819129256107	21
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9249897820680306	61
+2,2',5,5'-Tetrachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.7986395397742367	22
+2,3',4,6-Tetrachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.8273839121694083	19
+2,3',5',6-Tetrachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.8511102212162124	19
+2,2',3,4',5-Pentachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.8851973502938102	45
+2,3,3',4,5-Pentachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9292240100127073	35
+3,3',4,5,5'-Pentachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9253939914075221	34
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	1.0	82
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9901196310630009	67
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9989072753798693	81
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9810752931503601	53
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.9282875964089626	56
+cis-Prallethrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.006237457039408202	9
+trans-Prallethrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.04070557474004948	7
+trans-Resmethrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.038621400398994275	19
+cis-Tetramethrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.002916203812615412	3
+trans-Tetramethrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.00236513432530603	1
+Bifenthrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.0016943692088993785	1
+cis-Phenothrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.016242574750719847	18
+trans-Phenothrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.011816722713660755	15
+trans-Cyphenothrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.006512475262623839	2
+Chlorpyrifos oxon	2,3',4,4',5',6-Hexachlorobiphenyl	0.20371500539275347	17
+Transfluthrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.0004879252618082492	1
+cis-Allethrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.006661730223420549	9
+trans-Allethrin	2,3',4,4',5',6-Hexachlorobiphenyl	0.012090261567195221	5
+cis-Cypermethrin_isomer1	2,3',4,4',5',6-Hexachlorobiphenyl	0.0015756174177670623	2
+trans-Cypermethrin_isomer1	2,3',4,4',5',6-Hexachlorobiphenyl	0.0023634449675131795	4
+trans-Cypermethrin_isomer2	2,3',4,4',5',6-Hexachlorobiphenyl	0.007190420090551083	8
+cis-Cyfluthrin_isomer1	2,3',4,4',5',6-Hexachlorobiphenyl	0.0084646213742446	5
+trans-Cyfluthrin_isomer1	2,3',4,4',5',6-Hexachlorobiphenyl	0.006367031309624978	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3',4,4',5',6-Hexachlorobiphenyl	0.04663850347413299	25
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3',4,4',5',6-Hexachlorobiphenyl	0.07063830099739724	30
+Estragole	2,3',4,4',5',6-Hexachlorobiphenyl	0.044083628449331155	4
+Benzyl cinnamate	2,3',4,4',5',6-Hexachlorobiphenyl	0.00030606026765554696	1
+Camphor	2,3',4,4',5',6-Hexachlorobiphenyl	0.0023418305723389567	1
+Eucalyptol	2,3',4,4',5',6-Hexachlorobiphenyl	0.007478812381009165	2
+Limonene	2,3',4,4',5',6-Hexachlorobiphenyl	0.006716224205659256	3
+delta-Iraldeine	2,3',4,4',5',6-Hexachlorobiphenyl	0.0019115476193699975	2
+Safrole	2,3',4,4',5',6-Hexachlorobiphenyl	0.03583555665449088	4
+Cashmeran	2,3',4,4',5',6-Hexachlorobiphenyl	0.011440402720621941	4
+Phantolide	2,3',4,4',5',6-Hexachlorobiphenyl	0.0006420457842090555	1
+Iprovalicarb isomer 2	2,3',4,4',5',6-Hexachlorobiphenyl	0.017971148425555524	7
+Propoxur	2,3',4,4',5',6-Hexachlorobiphenyl	0.00019053545640983666	1
+Pyraclostrobin	2,3',4,4',5',6-Hexachlorobiphenyl	0.0007412739587516518	2
+Thiobencarb	2,3',4,4',5',6-Hexachlorobiphenyl	0.00579095087060221	3
+Isoprocarb	2,3',4,4',5',6-Hexachlorobiphenyl	0.028856496833763075	3
+Linuron	2,3',4,4',5',6-Hexachlorobiphenyl	0.026821348996836913	11
+Metobromuron	2,3',4,4',5',6-Hexachlorobiphenyl	0.004318906836136513	7
+Monolinuron	2,3',4,4',5',6-Hexachlorobiphenyl	0.026243645246822322	4
+Benalaxyl	2,3',4,4',5',6-Hexachlorobiphenyl	0.0005338041252609093	1
+Benzoximate	2,3',4,4',5',6-Hexachlorobiphenyl	0.00026890739538112056	2
+Boscalid	2,3',4,4',5',6-Hexachlorobiphenyl	0.009416992966699855	6
+Myclobutanil	2,3',4,4',5',6-Hexachlorobiphenyl	0.00837366836015235	3
+Picoxystrobin	2,3',4,4',5',6-Hexachlorobiphenyl	0.009346163511052013	2
+Terbumeton	2,3',4,4',5',6-Hexachlorobiphenyl	0.0007582056886293213	2
+Rotenone	2,3',4,4',5',6-Hexachlorobiphenyl	0.002678161303796691	2
+Enilconazole	2,3',4,4',5',6-Hexachlorobiphenyl	0.001138770634459495	3
+Bupirimate	2,3',4,4',5',6-Hexachlorobiphenyl	0.00041088478431685824	1
+Ethofumesate	2,3',4,4',5',6-Hexachlorobiphenyl	0.0028843126221772047	3
+Fenamidone	2,3',4,4',5',6-Hexachlorobiphenyl	0.003941192991095589	3
+Perylene	2,3,3',4,5,6-Hexachlorobiphenyl	0.0005346121023576851	1
+Anthracene	2,3,3',4,5,6-Hexachlorobiphenyl	0.00037744514143705924	1
+para-Terphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.0015353046315176345	2
+Benzo[b]naphtho[2,1-d]thiophene	2,3,3',4,5,6-Hexachlorobiphenyl	0.047765213376852564	7
+2,3-Benzofluorene	2,3,3',4,5,6-Hexachlorobiphenyl	0.00045117196415931206	1
+Benzofluoranthene	2,3,3',4,5,6-Hexachlorobiphenyl	0.001362660173981764	2
+Benzo(k)fluoranthene	2,3,3',4,5,6-Hexachlorobiphenyl	0.0005225584466451501	1
+Dibenzanthracene	2,3,3',4,5,6-Hexachlorobiphenyl	0.0011769603156673188	1
+Benzophenone	2,3,3',4,5,6-Hexachlorobiphenyl	0.001828328596924355	4
+4-Methylbenzophenone	2,3,3',4,5,6-Hexachlorobiphenyl	0.004099409425322855	6
+2,4,6-Tribromophenol	2,3,3',4,5,6-Hexachlorobiphenyl	0.03455494670089082	10
+2,6-Dichloro-4-nitroaniline	2,3,3',4,5,6-Hexachlorobiphenyl	0.01773219055243733	11
+1-Methylphenanthrene	2,3,3',4,5,6-Hexachlorobiphenyl	0.0008405832510296263	3
+Triclosan	2,3,3',4,5,6-Hexachlorobiphenyl	0.5413857546174371	27
+Drometrizole	2,3,3',4,5,6-Hexachlorobiphenyl	0.050479888903136955	4
+Enzacamene	2,3,3',4,5,6-Hexachlorobiphenyl	0.00674688573060795	7
+1,2,7,9-Tetrachlorodibenzofuran	2,3,3',4,5,6-Hexachlorobiphenyl	0.038946737667128035	11
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.8561152180106023	51
+2,4,6-Trichlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.6843143531862778	17
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.57909317549784	36
+Mirex	2,3,3',4,5,6-Hexachlorobiphenyl	0.01058283661070456	15
+beta-Hexachlorocyclohexane	2,3,3',4,5,6-Hexachlorobiphenyl	0.0017687185694771758	3
+delta-Hexachlorocyclohexane	2,3,3',4,5,6-Hexachlorobiphenyl	0.00011909867199405673	1
+Pentachlorobenzene	2,3,3',4,5,6-Hexachlorobiphenyl	0.524466648524202	23
+Hexachlorobenzene	2,3,3',4,5,6-Hexachlorobiphenyl	0.6489210525763874	25
+2,4'-Dichlorodiphenyldichloroethylene	2,3,3',4,5,6-Hexachlorobiphenyl	0.8654978713556449	25
+2,4'-Dichlorodiphenyltrichloroethane	2,3,3',4,5,6-Hexachlorobiphenyl	0.003549510741444848	11
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3,3',4,5,6-Hexachlorobiphenyl	0.031251470357794714	15
+2,4,4'-Trichlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.6826755908953673	15
+2,2',4,5,5'-Pentachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9102766469874605	52
+2,3',4,4',5-Pentachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9394840238697039	41
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9748103725611238	65
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.008249414943637302	20
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9222123448774304	58
+2,2',5,5'-Tetrachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.7968496509294918	30
+2,3',4,6-Tetrachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.8379070905378911	27
+2,3',5',6-Tetrachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.8588885971807211	25
+2,2',3,4',5-Pentachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.88451455566365	55
+2,3,3',4,5-Pentachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9465003627710208	44
+3,3',4,5,5'-Pentachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9433495766671575	42
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9901196310630009	67
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	1.0	94
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9911376981944364	72
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9776949172707013	48
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.9295011602864819	54
+cis-Prallethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.007652175961044482	10
+trans-Prallethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.0245333653090522	12
+trans-Resmethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.0307605805242275	18
+cis-Tetramethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.003832487629522929	4
+trans-Tetramethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.0035840589163938326	3
+Bifenthrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.000773756026349221	2
+Fenpropathrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.0017311944715708869	1
+cis-Phenothrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.016516249200239072	22
+trans-Phenothrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.012104201415982284	18
+Chlorpyrifos oxon	2,3,3',4,5,6-Hexachlorobiphenyl	0.20333086657182933	24
+Transfluthrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.0003167665699966116	1
+cis-Permethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.008921342968978641	3
+trans-Permethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.008611525482840377	3
+cis-Allethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.007504811343178871	13
+trans-Allethrin	2,3,3',4,5,6-Hexachlorobiphenyl	0.012564189843715143	8
+cis-Cypermethrin_isomer1	2,3,3',4,5,6-Hexachlorobiphenyl	0.0021117536277365	4
+trans-Cypermethrin_isomer1	2,3,3',4,5,6-Hexachlorobiphenyl	0.0029957631222392637	5
+cis-Cypermethrin_isomer2	2,3,3',4,5,6-Hexachlorobiphenyl	0.00029646607267017815	2
+trans-Cypermethrin_isomer2	2,3,3',4,5,6-Hexachlorobiphenyl	0.007980376224524821	10
+cis-Cyfluthrin_isomer1	2,3,3',4,5,6-Hexachlorobiphenyl	0.013301262684449854	7
+trans-Cyfluthrin_isomer1	2,3,3',4,5,6-Hexachlorobiphenyl	0.010043379061470237	2
+cis-Cyfluthrin_isomer2	2,3,3',4,5,6-Hexachlorobiphenyl	0.0004881431813506673	2
+trans-Cyfluthrin_Isomer2	2,3,3',4,5,6-Hexachlorobiphenyl	0.0003248798759879069	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3,3',4,5,6-Hexachlorobiphenyl	0.04435076533361267	23
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3,3',4,5,6-Hexachlorobiphenyl	0.06802423009532912	32
+Estragole	2,3,3',4,5,6-Hexachlorobiphenyl	0.03075646633429548	5
+Benzyl benzoate	2,3,3',4,5,6-Hexachlorobiphenyl	0.0070274426367093815	1
+Benzyl cinnamate	2,3,3',4,5,6-Hexachlorobiphenyl	0.003965155211963004	2
+Benzyl salicylate	2,3,3',4,5,6-Hexachlorobiphenyl	0.00020574273025823902	1
+Camphor	2,3,3',4,5,6-Hexachlorobiphenyl	0.0026768295799112964	1
+Eucalyptol	2,3,3',4,5,6-Hexachlorobiphenyl	0.0049714559519479715	3
+Limonene	2,3,3',4,5,6-Hexachlorobiphenyl	0.004574012715270384	4
+Isomethyl-alpha-ionone	2,3,3',4,5,6-Hexachlorobiphenyl	8.031825338967273e-05	1
+delta-Iraldeine	2,3,3',4,5,6-Hexachlorobiphenyl	0.002296448359759096	4
+Safrole	2,3,3',4,5,6-Hexachlorobiphenyl	0.03306897060246328	7
+Cashmeran	2,3,3',4,5,6-Hexachlorobiphenyl	0.008154203135924886	6
+Phantolide	2,3,3',4,5,6-Hexachlorobiphenyl	0.0004168233472703723	1
+Iprovalicarb isomer 2	2,3,3',4,5,6-Hexachlorobiphenyl	0.02254171027122866	10
+Propoxur	2,3,3',4,5,6-Hexachlorobiphenyl	0.0004622621338176702	2
+Pyraclostrobin	2,3,3',4,5,6-Hexachlorobiphenyl	0.0005338002783421106	2
+Thiobencarb	2,3,3',4,5,6-Hexachlorobiphenyl	0.0042989020712495985	4
+Isoprocarb	2,3,3',4,5,6-Hexachlorobiphenyl	0.03167328967368472	4
+Linuron	2,3,3',4,5,6-Hexachlorobiphenyl	0.030894265429550885	17
+Metobromuron	2,3,3',4,5,6-Hexachlorobiphenyl	0.004608213127362392	7
+Monolinuron	2,3,3',4,5,6-Hexachlorobiphenyl	0.025796469064046073	4
+Pirimicarb	2,3,3',4,5,6-Hexachlorobiphenyl	0.0009654194762753057	1
+Benalaxyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.0034940090981825777	2
+Benzoximate	2,3,3',4,5,6-Hexachlorobiphenyl	0.0012328519978618228	6
+Boscalid	2,3,3',4,5,6-Hexachlorobiphenyl	0.00673683182839067	8
+Myclobutanil	2,3,3',4,5,6-Hexachlorobiphenyl	0.009072894910546189	4
+Oxadixyl	2,3,3',4,5,6-Hexachlorobiphenyl	0.00030439694731344553	2
+Picoxystrobin	2,3,3',4,5,6-Hexachlorobiphenyl	0.013086473273414995	3
+Terbumeton	2,3,3',4,5,6-Hexachlorobiphenyl	0.0016425755484550592	3
+Rotenone	2,3,3',4,5,6-Hexachlorobiphenyl	0.002139742142308696	3
+Enilconazole	2,3,3',4,5,6-Hexachlorobiphenyl	0.001866321958955362	7
+Acibenzolar-S-methyl	2,3,3',4,5,6-Hexachlorobiphenyl	8.828868467117462e-05	1
+Bupirimate	2,3,3',4,5,6-Hexachlorobiphenyl	0.0012509662919911277	2
+Ethofumesate	2,3,3',4,5,6-Hexachlorobiphenyl	0.0037623721073201757	3
+Fenamidone	2,3,3',4,5,6-Hexachlorobiphenyl	0.0032602230184353796	4
+Anthracene	2,3,3',4',5',6-Hexachlorobiphenyl	0.00042561943453368406	1
+para-Terphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.0005950164812144785	1
+Benzo[b]naphtho[2,1-d]thiophene	2,3,3',4',5',6-Hexachlorobiphenyl	0.03686368048622888	5
+2,3-Benzofluorene	2,3,3',4',5',6-Hexachlorobiphenyl	0.0005087562010516949	1
+Benzofluoranthene	2,3,3',4',5',6-Hexachlorobiphenyl	0.0006598694517344113	1
+Benzophenone	2,3,3',4',5',6-Hexachlorobiphenyl	0.0009972279014523525	2
+4-Methylbenzophenone	2,3,3',4',5',6-Hexachlorobiphenyl	0.002333894714387482	3
+2,4,6-Tribromophenol	2,3,3',4',5',6-Hexachlorobiphenyl	0.037431839677346625	10
+2,6-Dichloro-4-nitroaniline	2,3,3',4',5',6-Hexachlorobiphenyl	0.007153559929764287	6
+1-Methylphenanthrene	2,3,3',4',5',6-Hexachlorobiphenyl	0.0006297360500837462	1
+Triclosan	2,3,3',4',5',6-Hexachlorobiphenyl	0.5364285255116091	24
+Drometrizole	2,3,3',4',5',6-Hexachlorobiphenyl	0.045891009391288075	2
+Enzacamene	2,3,3',4',5',6-Hexachlorobiphenyl	0.005783957498471588	5
+1,2,7,9-Tetrachlorodibenzofuran	2,3,3',4',5',6-Hexachlorobiphenyl	0.03210286151039192	11
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.8604079453558884	50
+2,4,6-Trichlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.6724740050825185	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.5797775194220892	37
+Mirex	2,3,3',4',5',6-Hexachlorobiphenyl	0.013683003189193235	14
+beta-Hexachlorocyclohexane	2,3,3',4',5',6-Hexachlorobiphenyl	0.0008431430052751506	1
+epsilon-Hexachlorocyclohexane	2,3,3',4',5',6-Hexachlorobiphenyl	0.00021713666412808127	1
+Pentachlorobenzene	2,3,3',4',5',6-Hexachlorobiphenyl	0.5184362655469649	25
+Hexachlorobenzene	2,3,3',4',5',6-Hexachlorobiphenyl	0.6500600972789998	25
+2,4'-Dichlorodiphenyldichloroethylene	2,3,3',4',5',6-Hexachlorobiphenyl	0.8526725422594769	23
+2,4'-Dichlorodiphenyldichloroethane	2,3,3',4',5',6-Hexachlorobiphenyl	0.00013952962688051348	1
+2,4'-Dichlorodiphenyltrichloroethane	2,3,3',4',5',6-Hexachlorobiphenyl	0.002788601649485342	8
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3,3',4',5',6-Hexachlorobiphenyl	0.03330054991398161	15
+2,4,4'-Trichlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.6702339135808503	10
+2,2',4,5,5'-Pentachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9050522513662855	46
+2,3',4,4',5-Pentachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9231715502123233	38
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9828222994285938	73
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.009993029687604094	22
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9235982049903578	61
+2,2',5,5'-Tetrachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.7895128597342054	24
+2,3',4,6-Tetrachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.823431037562804	21
+2,3',5',6-Tetrachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.8459652964447236	21
+2,2',3,4',5-Pentachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.8803821125743873	49
+2,3,3',4,5-Pentachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9320210377138928	39
+3,3',4,5,5'-Pentachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9284922330569042	38
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9989072753798693	81
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9911376981944364	72
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	1.0	88
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9833269644440211	55
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.9307245289018314	57
+cis-Prallethrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.0068538769271734796	10
+trans-Prallethrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.04261001920345955	6
+trans-Resmethrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.039105194101706826	20
+cis-Tetramethrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.003105912123022258	3
+trans-Tetramethrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.0027147050511408095	1
+Bifenthrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.008940100073677999	4
+cis-Phenothrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.017669794237607728	18
+trans-Phenothrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.013295953870693595	16
+trans-Cyphenothrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.006035374080486708	2
+Chlorpyrifos oxon	2,3,3',4',5',6-Hexachlorobiphenyl	0.20235003448562544	18
+Transfluthrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.0005337690124505558	2
+cis-Allethrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.00792230481479735	11
+trans-Allethrin	2,3,3',4',5',6-Hexachlorobiphenyl	0.02038886059018932	7
+cis-Cypermethrin_isomer1	2,3,3',4',5',6-Hexachlorobiphenyl	0.001813452720119308	3
+trans-Cypermethrin_isomer1	2,3,3',4',5',6-Hexachlorobiphenyl	0.002639526001029236	4
+trans-Cypermethrin_isomer2	2,3,3',4',5',6-Hexachlorobiphenyl	0.007646879454152594	8
+cis-Cyfluthrin_isomer1	2,3,3',4',5',6-Hexachlorobiphenyl	0.01041828670922557	5
+trans-Cyfluthrin_isomer1	2,3,3',4',5',6-Hexachlorobiphenyl	0.007556154631441026	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3,3',4',5',6-Hexachlorobiphenyl	0.04475719591989892	25
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3,3',4',5',6-Hexachlorobiphenyl	0.06864908363137463	30
+Estragole	2,3,3',4',5',6-Hexachlorobiphenyl	0.03643049252258748	4
+Benzyl cinnamate	2,3,3',4',5',6-Hexachlorobiphenyl	0.00024401640551521608	1
+Camphor	2,3,3',4',5',6-Hexachlorobiphenyl	0.0022873287391689447	1
+Eucalyptol	2,3,3',4',5',6-Hexachlorobiphenyl	0.006115697180732896	2
+Limonene	2,3,3',4',5',6-Hexachlorobiphenyl	0.005425801277913351	3
+delta-Iraldeine	2,3,3',4',5',6-Hexachlorobiphenyl	0.001446500016362333	2
+Safrole	2,3,3',4',5',6-Hexachlorobiphenyl	0.030501945079011175	4
+Cashmeran	2,3,3',4',5',6-Hexachlorobiphenyl	0.009560555376124952	4
+Phantolide	2,3,3',4',5',6-Hexachlorobiphenyl	0.0005240147912740286	1
+Iprovalicarb isomer 2	2,3,3',4',5',6-Hexachlorobiphenyl	0.02381426066150231	9
+Propoxur	2,3,3',4',5',6-Hexachlorobiphenyl	0.00014681332152572781	1
+Pyraclostrobin	2,3,3',4',5',6-Hexachlorobiphenyl	0.0006212192804646839	2
+Thiobencarb	2,3,3',4',5',6-Hexachlorobiphenyl	0.004851623531567849	3
+Isoprocarb	2,3,3',4',5',6-Hexachlorobiphenyl	0.028488459266357652	3
+Linuron	2,3,3',4',5',6-Hexachlorobiphenyl	0.031277411566755876	13
+Metobromuron	2,3,3',4',5',6-Hexachlorobiphenyl	0.004305762294687494	6
+Monolinuron	2,3,3',4',5',6-Hexachlorobiphenyl	0.02637001168024004	4
+Benalaxyl	2,3,3',4',5',6-Hexachlorobiphenyl	0.00035978143677749963	1
+Benzoximate	2,3,3',4',5',6-Hexachlorobiphenyl	0.000985745768790445	5
+Boscalid	2,3,3',4',5',6-Hexachlorobiphenyl	0.00901003576546339	7
+Myclobutanil	2,3,3',4',5',6-Hexachlorobiphenyl	0.00832116740070797	3
+Picoxystrobin	2,3,3',4',5',6-Hexachlorobiphenyl	0.006724996888424432	2
+Terbumeton	2,3,3',4',5',6-Hexachlorobiphenyl	0.0005791699039000111	2
+Rotenone	2,3,3',4',5',6-Hexachlorobiphenyl	0.0027295502197703467	2
+Enilconazole	2,3,3',4',5',6-Hexachlorobiphenyl	0.0012601785070781553	5
+Bupirimate	2,3,3',4',5',6-Hexachlorobiphenyl	0.0004034451895576494	1
+Ethofumesate	2,3,3',4',5',6-Hexachlorobiphenyl	0.0028659464666977367	3
+Fenamidone	2,3,3',4',5',6-Hexachlorobiphenyl	0.003902911013387605	3
+Benzo[b]naphtho[2,1-d]thiophene	2,3,3',4',5,6-Hexachlorobiphenyl	0.028834981186789472	3
+Benzophenone	2,3,3',4',5,6-Hexachlorobiphenyl	0.00014464579329809417	1
+4-Methylbenzophenone	2,3,3',4',5,6-Hexachlorobiphenyl	0.0005800158481665128	1
+2,4,6-Tribromophenol	2,3,3',4',5,6-Hexachlorobiphenyl	0.02998264018544258	9
+2,6-Dichloro-4-nitroaniline	2,3,3',4',5,6-Hexachlorobiphenyl	0.006031103781943743	4
+Triclosan	2,3,3',4',5,6-Hexachlorobiphenyl	0.5370031716550774	15
+Drometrizole	2,3,3',4',5,6-Hexachlorobiphenyl	0.04655861858270799	1
+Enzacamene	2,3,3',4',5,6-Hexachlorobiphenyl	0.0009234429522880376	2
+1,2,7,9-Tetrachlorodibenzofuran	2,3,3',4',5,6-Hexachlorobiphenyl	0.029194550754218954	5
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.8300370907898978	36
+2,4,6-Trichlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.6967340962128333	7
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.5635588661140523	26
+Mirex	2,3,3',4',5,6-Hexachlorobiphenyl	0.008036983898065493	9
+beta-Hexachlorocyclohexane	2,3,3',4',5,6-Hexachlorobiphenyl	0.001111901792096843	1
+Pentachlorobenzene	2,3,3',4',5,6-Hexachlorobiphenyl	0.4626492585964486	15
+Hexachlorobenzene	2,3,3',4',5,6-Hexachlorobiphenyl	0.6053155144479013	17
+2,4'-Dichlorodiphenyldichloroethylene	2,3,3',4',5,6-Hexachlorobiphenyl	0.8672970362375451	15
+2,4'-Dichlorodiphenyltrichloroethane	2,3,3',4',5,6-Hexachlorobiphenyl	0.001963069297672834	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3,3',4',5,6-Hexachlorobiphenyl	0.012629807518321934	9
+2,4,4'-Trichlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.7003047005694233	6
+2,2',4,5,5'-Pentachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.8900917769643969	31
+2,3',4,4',5-Pentachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9251041076428814	27
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9608636317106162	49
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.008250438021594676	15
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.8969912622071751	43
+2,2',5,5'-Tetrachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.7783516842422964	15
+2,3',4,6-Tetrachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.8322080094290027	13
+2,3',5',6-Tetrachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.8522206009934189	13
+2,2',3,4',5-Pentachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.8560112568755651	32
+2,3,3',4,5-Pentachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9349091913821012	27
+3,3',4,5,5'-Pentachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9294121759856865	27
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9810752931503601	53
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9776949172707013	48
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9833269644440211	55
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	1.0	55
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3,3',4',5,6-Hexachlorobiphenyl	0.9212246849388486	41
+cis-Prallethrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.0031681140449863064	5
+trans-Prallethrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.029989200167041336	4
+trans-Resmethrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.03485806906847355	16
+cis-Tetramethrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.002732235407677882	3
+trans-Tetramethrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.0028166969007038804	1
+Bifenthrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.00195964707843927	1
+cis-Phenothrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.015078372347789588	12
+trans-Phenothrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.010516294687210749	10
+trans-Cyphenothrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.006781552085745476	1
+Chlorpyrifos oxon	2,3,3',4',5,6-Hexachlorobiphenyl	0.188218892856505	11
+Transfluthrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.000113973513497417	1
+cis-Allethrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.0061949325248371965	6
+trans-Allethrin	2,3,3',4',5,6-Hexachlorobiphenyl	0.01664706213943831	4
+cis-Cypermethrin_isomer1	2,3,3',4',5,6-Hexachlorobiphenyl	0.001288259196733961	2
+trans-Cypermethrin_isomer1	2,3,3',4',5,6-Hexachlorobiphenyl	0.00253807053502134	3
+trans-Cypermethrin_isomer2	2,3,3',4',5,6-Hexachlorobiphenyl	0.005728391762963188	7
+cis-Cyfluthrin_isomer1	2,3,3',4',5,6-Hexachlorobiphenyl	0.0019013916163734045	4
+trans-Cyfluthrin_isomer1	2,3,3',4',5,6-Hexachlorobiphenyl	0.0005090842284250595	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3,3',4',5,6-Hexachlorobiphenyl	0.03106024907262832	16
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3,3',4',5,6-Hexachlorobiphenyl	0.044798286026214995	20
+Estragole	2,3,3',4',5,6-Hexachlorobiphenyl	0.009696854894270624	2
+Eucalyptol	2,3,3',4',5,6-Hexachlorobiphenyl	0.0010621664195612913	1
+Limonene	2,3,3',4',5,6-Hexachlorobiphenyl	0.001085173929987277	2
+Safrole	2,3,3',4',5,6-Hexachlorobiphenyl	0.012595058910778395	2
+Cashmeran	2,3,3',4',5,6-Hexachlorobiphenyl	0.0023920569340033474	2
+Phantolide	2,3,3',4',5,6-Hexachlorobiphenyl	0.00014997422675210484	1
+Iprovalicarb isomer 2	2,3,3',4',5,6-Hexachlorobiphenyl	0.025600691864268575	9
+Pyraclostrobin	2,3,3',4',5,6-Hexachlorobiphenyl	0.0004986683415853897	1
+Thiobencarb	2,3,3',4',5,6-Hexachlorobiphenyl	0.0013118168342909292	2
+Isoprocarb	2,3,3',4',5,6-Hexachlorobiphenyl	0.022287444835818924	2
+Linuron	2,3,3',4',5,6-Hexachlorobiphenyl	0.02445141076628298	9
+Metobromuron	2,3,3',4',5,6-Hexachlorobiphenyl	0.002571588153407742	3
+Monolinuron	2,3,3',4',5,6-Hexachlorobiphenyl	0.02517421773392762	3
+Benzoximate	2,3,3',4',5,6-Hexachlorobiphenyl	0.0005853111415666565	3
+Boscalid	2,3,3',4',5,6-Hexachlorobiphenyl	0.00127970275727569	4
+Myclobutanil	2,3,3',4',5,6-Hexachlorobiphenyl	0.005681012681537781	2
+Picoxystrobin	2,3,3',4',5,6-Hexachlorobiphenyl	0.0006994830768493508	1
+Terbumeton	2,3,3',4',5,6-Hexachlorobiphenyl	0.00011196087843515702	1
+Rotenone	2,3,3',4',5,6-Hexachlorobiphenyl	0.0024171274347191967	2
+Bupirimate	2,3,3',4',5,6-Hexachlorobiphenyl	0.00042417025397102767	1
+Ethofumesate	2,3,3',4',5,6-Hexachlorobiphenyl	0.002469763900585462	2
+Fenamidone	2,3,3',4',5,6-Hexachlorobiphenyl	0.0028816112771112476	3
+Perylene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0005961644717473801	1
+Anthracene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0007875245702194445	1
+para-Terphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0022246099543325806	2
+Benzo[b]naphtho[2,1-d]thiophene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.026567547810561126	4
+2,3-Benzofluorene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0009413527110637727	1
+Benzofluoranthene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.002087951550220768	2
+Benzo(k)fluoranthene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0005827230227813027	1
+Dibenzanthracene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0013124692122812932	1
+Benzophenone	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0024976817874230294	3
+4-Methylbenzophenone	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0029934046692880437	3
+2,4,6-Tribromophenol	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0398332830070199	13
+2,6-Dichloro-4-nitroaniline	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.020556135862225575	9
+1-Methylphenanthrene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0013610782490463354	2
+Triclosan	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.4191037457257604	20
+Drometrizole	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.03910805772935609	2
+Enzacamene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.004636187423730531	5
+1,2,7,9-Tetrachlorodibenzofuran	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.030502389200618908	12
+2,2',3,4,5,5',6-Heptachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.9317290919148558	78
+2,4,6-Trichlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.5498222491882377	13
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.6179577693709986	55
+Mirex	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.005016652307959818	10
+beta-Hexachlorocyclohexane	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0008184696657350032	2
+Pentachlorobenzene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.483199417089809	21
+Hexachlorobenzene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.6519228124591175	24
+2,4'-Dichlorodiphenyldichloroethylene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.7534967783900383	23
+2,4'-Dichlorodiphenyldichloroethane	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.00024113764043739161	1
+2,4'-Dichlorodiphenyltrichloroethane	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.003465860019412151	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.028870186025323777	14
+2,4,4'-Trichlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.5487891719683952	12
+2,2',4,5,5'-Pentachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.8245523288080036	32
+2,3',4,4',5-Pentachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.8369277497463926	25
+2,2',3,4,4',5'-Hexachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.9123740325736371	52
+2,2',4,4',5,5'-Hexachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.014408238131069824	29
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.976208506909709	92
+2,2',5,5'-Tetrachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.6903330009006515	20
+2,3',4,6-Tetrachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.7178162220798506	17
+2,3',5',6-Tetrachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.7416670622859031	17
+2,2',3,4',5-Pentachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.8013419302346979	34
+2,3,3',4,5-Pentachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.850817402844601	26
+3,3',4,5,5'-Pentachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.8441283172419195	25
+2,3',4,4',5',6-Hexachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.9282875964089626	56
+2,3,3',4,5,6-Hexachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.9295011602864819	54
+2,3,3',4',5',6-Hexachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.9307245289018314	57
+2,3,3',4',5,6-Hexachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.9212246849388486	41
+2,3,3',4',5,5',6-Heptachlorobiphenyl	2,3,3',4',5,5',6-Heptachlorobiphenyl	1.0	101
+cis-Prallethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.006266692013266459	8
+trans-Prallethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.04396244419342662	7
+trans-Resmethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.02007959217120453	17
+cis-Tetramethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0018963481718301239	5
+cis-Phenothrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.037208440036181234	17
+trans-Phenothrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.031766224276156614	15
+trans-Cyphenothrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.005660245409874705	3
+Deltamethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	8.325699611055228e-05	1
+Chlorpyrifos oxon	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.28778543803739703	20
+Transfluthrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0004763610868651247	1
+cis-Permethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0023032063624700873	2
+trans-Permethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0023715199521180583	2
+cis-Allethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.010332904307179192	9
+trans-Allethrin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.005134382802425483	6
+cis-Cypermethrin_isomer1	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0002780669575866748	1
+trans-Cypermethrin_isomer1	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.003814338413078803	5
+cis-Cypermethrin_isomer2	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.00013924089428747123	1
+trans-Cypermethrin_isomer2	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.005081688289842749	6
+cis-Cyfluthrin_isomer1	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.019063188042600765	4
+trans-Cyfluthrin_isomer1	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.017171184271995543	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.049076934209698615	34
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.04474656661838183	42
+Estragole	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.03640356889093336	4
+Benzyl cinnamate	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.00015387539525127668	1
+Camphor	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0009022896986470351	1
+Eucalyptol	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.007506838582616811	2
+Limonene	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.007383322058394294	4
+delta-Iraldeine	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0027543075398976757	2
+Safrole	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.03698021425150724	5
+Cashmeran	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.009230910547695094	4
+Phantolide	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0006268288435190551	1
+Iprovalicarb isomer 2	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.02915522452253817	7
+Propoxur	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.00027164900978667055	1
+Pyraclostrobin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0013888462618293046	1
+Thiobencarb	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.004347744790959241	2
+Isoprocarb	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.020238514940510065	3
+Linuron	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.029899646220785284	12
+Metobromuron	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0046086158962365025	6
+Monolinuron	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.02986353741517431	3
+Benzoximate	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0012422634679599299	2
+Boscalid	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0064980387651689215	5
+Myclobutanil	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.007028641831974191	3
+Picoxystrobin	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0029235434488844615	1
+Terbumeton	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0004679491234509868	1
+Rotenone	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0003928994998273911	2
+Enilconazole	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.001661072643986318	4
+Bupirimate	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0002637480952731694	1
+Ethofumesate	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.0009151070041004416	1
+Fenamidone	2,3,3',4',5,5',6-Heptachlorobiphenyl	0.004129652769687335	4
+Acenaphthene	cis-Prallethrin	0.0006330503946860176	1
+para-Terphenyl	cis-Prallethrin	0.003550429251705079	2
+2,3-Benzofluorene	cis-Prallethrin	0.00022381665493944618	1
+Indeno[1,2,3-cd]pyrene	cis-Prallethrin	0.013477062688349905	1
+Benzophenone	cis-Prallethrin	0.015557702507530186	1
+4-Methylbenzophenone	cis-Prallethrin	0.0166136679602503	1
+2,4,6-Tribromophenol	cis-Prallethrin	0.006040901555197779	6
+2,6-Dichloro-4-nitroaniline	cis-Prallethrin	0.004461017980772748	2
+1-Methylphenanthrene	cis-Prallethrin	0.0006418251294077127	2
+Triclosan	cis-Prallethrin	0.08206269848971805	18
+Drometrizole	cis-Prallethrin	0.0028165959921245282	1
+Enzacamene	cis-Prallethrin	0.0015585403131052067	2
+1,2,7,9-Tetrachlorodibenzofuran	cis-Prallethrin	0.045298979122720656	13
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Prallethrin	0.006141377227322307	8
+2,4,6-Trichlorobiphenyl	cis-Prallethrin	0.0558537047319532	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	cis-Prallethrin	0.00799192279495765	8
+Mirex	cis-Prallethrin	0.003237334824327734	6
+beta-Hexachlorocyclohexane	cis-Prallethrin	0.0017985653683362528	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Prallethrin	0.00986000565915901	6
+Lindane	cis-Prallethrin	0.010623348277194484	6
+delta-Hexachlorocyclohexane	cis-Prallethrin	0.009642191370475584	6
+epsilon-Hexachlorocyclohexane	cis-Prallethrin	0.011246176970869824	6
+Pentachlorobenzene	cis-Prallethrin	0.00780077704428849	6
+Hexachlorobenzene	cis-Prallethrin	0.007220839546199984	5
+2,4'-Dichlorodiphenyldichloroethylene	cis-Prallethrin	0.012916642339510748	13
+2,4'-Dichlorodiphenyldichloroethane	cis-Prallethrin	0.009228354411234983	4
+2,4'-Dichlorodiphenyltrichloroethane	cis-Prallethrin	0.0032995349376315295	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Prallethrin	0.05199205078326545	5
+2,4,4'-Trichlorobiphenyl	cis-Prallethrin	0.07425253885973077	11
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Prallethrin	0.007705437462969809	15
+2,3',4,4',5-Pentachlorobiphenyl	cis-Prallethrin	0.009580675006898404	12
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Prallethrin	0.005021334395746942	9
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Prallethrin	0.016570048288067095	11
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Prallethrin	0.0060401317768678684	9
+2,2',5,5'-Tetrachlorobiphenyl	cis-Prallethrin	0.04397318119980953	20
+2,3',4,6-Tetrachlorobiphenyl	cis-Prallethrin	0.05452856098139117	15
+2,3',5',6-Tetrachlorobiphenyl	cis-Prallethrin	0.046432784557072095	14
+2,2',3,4',5-Pentachlorobiphenyl	cis-Prallethrin	0.009260258421627594	16
+2,3,3',4,5-Pentachlorobiphenyl	cis-Prallethrin	0.010549050814252699	11
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Prallethrin	0.011354791566824235	12
+2,3',4,4',5',6-Hexachlorobiphenyl	cis-Prallethrin	0.006237457039408202	9
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Prallethrin	0.007652175961044482	10
+2,3,3',4',5',6-Hexachlorobiphenyl	cis-Prallethrin	0.0068538769271734796	10
+2,3,3',4',5,6-Hexachlorobiphenyl	cis-Prallethrin	0.0031681140449863064	5
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Prallethrin	0.006266692013266459	8
+cis-Prallethrin	cis-Prallethrin	1.0	51
+trans-Prallethrin	cis-Prallethrin	0.029883651780101477	22
+cis-Resmethrin	cis-Prallethrin	0.00013106734393200184	1
+trans-Resmethrin	cis-Prallethrin	0.030740990560095605	12
+cis-Tetramethrin	cis-Prallethrin	0.6514781796149919	5
+trans-Tetramethrin	cis-Prallethrin	0.6301533442137617	8
+Bifenthrin	cis-Prallethrin	0.003261503367717151	3
+Fenpropathrin	cis-Prallethrin	0.00019507746961300301	1
+cis-Phenothrin	cis-Prallethrin	0.10108132995280884	16
+trans-Phenothrin	cis-Prallethrin	0.087260298104706	15
+cis-Cyphenothrin	cis-Prallethrin	0.0005324119092670709	2
+cis-Fenvalerate	cis-Prallethrin	0.0028634524542547183	2
+trans-Fenvalerate	cis-Prallethrin	0.0026881956053931176	3
+Deltamethrin	cis-Prallethrin	0.0003469873587660923	2
+Chlorpyrifos oxon	cis-Prallethrin	0.03286218075488606	11
+lambda-Cyhalothrin	cis-Prallethrin	0.000234838316982406	1
+Tefluthrin	cis-Prallethrin	0.0015368278642350036	3
+Transfluthrin	cis-Prallethrin	0.039346964365414246	8
+cis-Permethrin	cis-Prallethrin	0.08156055344323465	10
+trans-Permethrin	cis-Prallethrin	0.0865109104361334	10
+cis-Allethrin	cis-Prallethrin	0.12135892894859673	21
+trans-Allethrin	cis-Prallethrin	0.05327675473759327	19
+cis-Cypermethrin_isomer1	cis-Prallethrin	0.04698032223396041	8
+trans-Cypermethrin_isomer1	cis-Prallethrin	0.023193120799134045	7
+cis-Cypermethrin_isomer2	cis-Prallethrin	0.03290479436964032	9
+trans-Cypermethrin_isomer2	cis-Prallethrin	0.04916999319976155	8
+cis-Cyfluthrin_isomer1	cis-Prallethrin	0.08013774489001832	4
+trans-Cyfluthrin_isomer1	cis-Prallethrin	0.0677580258723514	5
+cis-Cyfluthrin_isomer2	cis-Prallethrin	0.002220123357369386	3
+trans-Cyfluthrin_Isomer2	cis-Prallethrin	0.0013587727046320513	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Prallethrin	0.033080734203067105	13
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Prallethrin	0.02138550639731253	8
+Benzyl benzoate	cis-Prallethrin	0.005719636457352667	3
+Benzyl cinnamate	cis-Prallethrin	0.007546322764997453	4
+Benzyl salicylate	cis-Prallethrin	0.0002201768530370416	1
+Eucalyptol	cis-Prallethrin	0.0014581453949726567	1
+Limonene	cis-Prallethrin	0.00011102776667432498	1
+Cashmeran	cis-Prallethrin	0.00038936244362004616	1
+Iprovalicarb isomer 2	cis-Prallethrin	0.4013442810183225	8
+Thiobencarb	cis-Prallethrin	0.0015301107312435994	5
+Linuron	cis-Prallethrin	0.20611862545431398	19
+Metobromuron	cis-Prallethrin	0.015074991726170276	9
+Monolinuron	cis-Prallethrin	0.0016705890153462064	2
+Benalaxyl	cis-Prallethrin	0.0005550138122744786	2
+Benzoximate	cis-Prallethrin	0.009629000344144953	4
+Boscalid	cis-Prallethrin	0.0008968183313549648	4
+Myclobutanil	cis-Prallethrin	0.0022579591872726778	6
+Oxadixyl	cis-Prallethrin	0.00203109124366647	2
+Picoxystrobin	cis-Prallethrin	0.0171617556214202	6
+Piperonyl butoxide	cis-Prallethrin	0.001685403281690399	2
+Rotenone	cis-Prallethrin	0.0010475293607288046	7
+Enilconazole	cis-Prallethrin	0.02400902079801226	15
+Bupirimate	cis-Prallethrin	0.0013499037018827116	1
+Buprofezin	cis-Prallethrin	0.005383288119288846	4
+Carboxin	cis-Prallethrin	0.0009399953876080616	3
+Ethofumesate	cis-Prallethrin	0.1107515398999193	21
+Fenamidone	cis-Prallethrin	0.02063893548098056	6
+Perylene	trans-Prallethrin	0.0013033208643460548	1
+Phenanthrene	trans-Prallethrin	0.0007854377313467713	2
+Anthracene	trans-Prallethrin	0.0008118258545226243	2
+Acenaphthene	trans-Prallethrin	0.0016266957308763057	2
+Fluoranthene	trans-Prallethrin	0.0006922049141886986	1
+Pyrene	trans-Prallethrin	0.0007133330195006885	1
+para-Terphenyl	trans-Prallethrin	0.005228326664095495	2
+Benzo[b]naphtho[2,1-d]thiophene	trans-Prallethrin	0.0011255364728013084	2
+2,3-Benzofluorene	trans-Prallethrin	0.00010990089559124346	1
+Benzo(k)fluoranthene	trans-Prallethrin	0.0014031076647894344	1
+Indeno[1,2,3-cd]pyrene	trans-Prallethrin	0.002072345301145367	2
+Dibenzanthracene	trans-Prallethrin	0.009360749439890965	4
+Benzophenone	trans-Prallethrin	0.00025554006092283173	1
+4-Methylbenzophenone	trans-Prallethrin	0.0001690862014307517	1
+2,4,6-Tribromophenol	trans-Prallethrin	0.0038902884646833144	2
+2,6-Dichloro-4-nitroaniline	trans-Prallethrin	0.0015897128827452962	1
+1-Methylphenanthrene	trans-Prallethrin	0.0017326791633513713	2
+Triclosan	trans-Prallethrin	0.00842200878160695	8
+Drometrizole	trans-Prallethrin	0.0037673795631440175	4
+Enzacamene	trans-Prallethrin	0.005656988752585459	14
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Prallethrin	0.00025281622414397725	2
+Octrizole	trans-Prallethrin	0.0015592817000434724	3
+1,2,7,9-Tetrachlorodibenzofuran	trans-Prallethrin	0.004726577352144622	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Prallethrin	0.026221292473624758	7
+2,4,6-Trichlorobiphenyl	trans-Prallethrin	0.005173153219223006	9
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Prallethrin	0.02909336749532583	3
+Mirex	trans-Prallethrin	0.0005009776586621695	1
+beta-Hexachlorocyclohexane	trans-Prallethrin	0.024560769653802435	13
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Prallethrin	0.027858793345905162	16
+Lindane	trans-Prallethrin	0.030861914907322544	15
+delta-Hexachlorocyclohexane	trans-Prallethrin	0.029675825233905096	16
+epsilon-Hexachlorocyclohexane	trans-Prallethrin	0.04291197786423618	17
+Pentachlorobenzene	trans-Prallethrin	0.003669133510119026	2
+Hexachlorobenzene	trans-Prallethrin	0.05627206815291577	4
+2,4'-Dichlorodiphenyldichloroethylene	trans-Prallethrin	0.024999412115518895	12
+2,4'-Dichlorodiphenyldichloroethane	trans-Prallethrin	0.0016401615574403532	7
+2,4'-Dichlorodiphenyltrichloroethane	trans-Prallethrin	0.0014190187431278002	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Prallethrin	0.00020725385661061132	1
+2,4,4'-Trichlorobiphenyl	trans-Prallethrin	0.005077319395963126	9
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Prallethrin	0.03788608372676452	10
+2,3',4,4',5-Pentachlorobiphenyl	trans-Prallethrin	0.04186367856976139	8
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Prallethrin	0.04328962739442617	6
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Prallethrin	0.012598117223228159	6
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Prallethrin	0.03672905727843496	7
+2,2',5,5'-Tetrachlorobiphenyl	trans-Prallethrin	0.008261710621601874	14
+2,3',4,6-Tetrachlorobiphenyl	trans-Prallethrin	0.00795429575939903	10
+2,3',5',6-Tetrachlorobiphenyl	trans-Prallethrin	0.006764666981149781	9
+2,2',3,4',5-Pentachlorobiphenyl	trans-Prallethrin	0.036997400350402915	12
+2,3,3',4,5-Pentachlorobiphenyl	trans-Prallethrin	0.03823460564130744	9
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Prallethrin	0.04257877941189913	8
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Prallethrin	0.04070557474004948	7
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Prallethrin	0.0245333653090522	12
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Prallethrin	0.04261001920345955	6
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Prallethrin	0.029989200167041336	4
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Prallethrin	0.04396244419342662	7
+cis-Prallethrin	trans-Prallethrin	0.029883651780101477	22
+trans-Prallethrin	trans-Prallethrin	1.0	58
+cis-Resmethrin	trans-Prallethrin	0.0006772060632558056	2
+trans-Resmethrin	trans-Prallethrin	0.007402963350309884	9
+cis-Tetramethrin	trans-Prallethrin	0.05111055574636295	12
+trans-Tetramethrin	trans-Prallethrin	0.09161271571590394	9
+Bifenthrin	trans-Prallethrin	0.07853689366682451	7
+Fenpropathrin	trans-Prallethrin	0.029239338526062607	9
+cis-Phenothrin	trans-Prallethrin	0.05223458859100331	16
+trans-Phenothrin	trans-Prallethrin	0.055874021961588576	15
+cis-Cyphenothrin	trans-Prallethrin	0.022117184798584648	8
+cis-Fenvalerate	trans-Prallethrin	0.06566383897851348	6
+trans-Fenvalerate	trans-Prallethrin	0.06427611401493616	6
+Deltamethrin	trans-Prallethrin	0.014164960396881358	10
+Chlorpyrifos oxon	trans-Prallethrin	0.010317662859512727	9
+Tefluthrin	trans-Prallethrin	0.08643066111742982	7
+Transfluthrin	trans-Prallethrin	0.07469520884073658	9
+cis-Permethrin	trans-Prallethrin	0.10884442362930746	12
+trans-Permethrin	trans-Prallethrin	0.1106620836715216	12
+cis-Allethrin	trans-Prallethrin	0.2025012402937715	21
+trans-Allethrin	trans-Prallethrin	0.3591598407089733	24
+cis-Cypermethrin_isomer1	trans-Prallethrin	0.041834751404026344	12
+trans-Cypermethrin_isomer1	trans-Prallethrin	0.09492850973517843	10
+cis-Cypermethrin_isomer2	trans-Prallethrin	0.07562530534171241	14
+trans-Cypermethrin_isomer2	trans-Prallethrin	0.06983720325313171	16
+cis-Cyfluthrin_isomer1	trans-Prallethrin	0.04598018451735811	12
+trans-Cyfluthrin_isomer1	trans-Prallethrin	0.04913175479830969	12
+cis-Cyfluthrin_isomer2	trans-Prallethrin	0.037664824416538525	12
+trans-Cyfluthrin_Isomer2	trans-Prallethrin	0.04684630597210184	11
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Prallethrin	0.010505713463362515	5
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Prallethrin	0.0028467821723110616	4
+Estragole	trans-Prallethrin	0.002127049413862437	3
+Benzyl benzoate	trans-Prallethrin	0.0047553076771636735	2
+Benzyl cinnamate	trans-Prallethrin	0.004251734690992669	7
+Benzyl salicylate	trans-Prallethrin	0.00038855460944371635	2
+Camphor	trans-Prallethrin	0.0016166761350245743	3
+Eucalyptol	trans-Prallethrin	0.00312146112580816	4
+Coumarin	trans-Prallethrin	0.00034880452255593817	2
+Isomethyl-alpha-ionone	trans-Prallethrin	0.0007360793815587808	3
+delta-Iraldeine	trans-Prallethrin	0.0011013791304466778	4
+Safrole	trans-Prallethrin	0.001122677398640478	3
+Cashmeran	trans-Prallethrin	0.0010135312700468373	6
+Celestolide	trans-Prallethrin	0.0008439436383566043	2
+Phantolide	trans-Prallethrin	0.0011865931212605295	2
+Iprovalicarb isomer 2	trans-Prallethrin	0.039143215618800055	8
+Propham	trans-Prallethrin	0.0011097969371713298	2
+Thiobencarb	trans-Prallethrin	0.006054431893508146	7
+Isoprocarb	trans-Prallethrin	0.00019878922390569468	1
+Linuron	trans-Prallethrin	0.03557504466901974	18
+Metobromuron	trans-Prallethrin	0.024779281420645814	11
+Monolinuron	trans-Prallethrin	0.014204905128439953	2
+Pirimicarb	trans-Prallethrin	0.017644649262157384	3
+Benalaxyl	trans-Prallethrin	0.018914018261736408	7
+Benzoximate	trans-Prallethrin	0.0825283934910909	18
+Boscalid	trans-Prallethrin	0.08155552167578792	8
+Myclobutanil	trans-Prallethrin	0.010006326746326679	15
+Oxadixyl	trans-Prallethrin	0.03423536247357543	11
+Picoxystrobin	trans-Prallethrin	0.1802212152517794	11
+Piperonyl butoxide	trans-Prallethrin	0.0012798898629783316	3
+Terbumeton	trans-Prallethrin	0.001051516209969378	4
+Rotenone	trans-Prallethrin	0.008010396793296681	5
+Enilconazole	trans-Prallethrin	0.00883612840842191	11
+Bupirimate	trans-Prallethrin	0.029832153926562608	17
+Buprofezin	trans-Prallethrin	0.05794797972382112	15
+Carboxin	trans-Prallethrin	0.0027450427367034	4
+Ethofumesate	trans-Prallethrin	0.019419082590888044	20
+Fenamidone	trans-Prallethrin	0.0636896775821581	18
+Fluoranthene	cis-Resmethrin	0.0010458740776453567	1
+Pyrene	cis-Resmethrin	0.0008024848135523566	1
+para-Terphenyl	cis-Resmethrin	0.002052216053596892	1
+2,3-Benzofluorene	cis-Resmethrin	0.00013599492988939984	1
+Dibenzanthracene	cis-Resmethrin	0.005501918788031184	2
+1-Methylphenanthrene	cis-Resmethrin	0.0001384855763705372	1
+Triclosan	cis-Resmethrin	0.0006418263323652308	2
+Drometrizole	cis-Resmethrin	0.0004111783980151461	1
+Enzacamene	cis-Resmethrin	0.008791204656297544	6
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Resmethrin	0.011728802879657243	13
+Octrizole	cis-Resmethrin	0.001689230962480834	4
+1,2,7,9-Tetrachlorodibenzofuran	cis-Resmethrin	0.0019728610253877447	1
+beta-Hexachlorocyclohexane	cis-Resmethrin	0.0020020946103146238	7
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Resmethrin	0.009773340169627024	11
+Lindane	cis-Resmethrin	0.010851037908623639	11
+delta-Hexachlorocyclohexane	cis-Resmethrin	0.011920421789076282	12
+epsilon-Hexachlorocyclohexane	cis-Resmethrin	0.009849655538273909	11
+2,4'-Dichlorodiphenyldichloroethane	cis-Resmethrin	0.002333408360637325	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Resmethrin	0.003136199248490238	1
+cis-Prallethrin	cis-Resmethrin	0.00013106734393200184	1
+trans-Prallethrin	cis-Resmethrin	0.0006772060632558056	2
+cis-Resmethrin	cis-Resmethrin	1.0	72
+cis-Tetramethrin	cis-Resmethrin	0.0005391908239675335	2
+Bifenthrin	cis-Resmethrin	0.0016471853734063295	2
+Fenpropathrin	cis-Resmethrin	0.09763438819193684	27
+cis-Cyphenothrin	cis-Resmethrin	0.10958871035059228	27
+trans-Cyphenothrin	cis-Resmethrin	0.00012694260044837188	1
+Flucythrinate_isomer1	cis-Resmethrin	0.01933731249250912	12
+Flucythrinate_isomer2	cis-Resmethrin	0.016410003165109276	10
+cis-Fenvalerate	cis-Resmethrin	0.08837984566205984	18
+trans-Fenvalerate	cis-Resmethrin	0.054584475547085065	21
+Deltamethrin	cis-Resmethrin	0.028216886753918702	18
+Chlorpyrifos oxon	cis-Resmethrin	0.00011286789432447365	1
+lambda-Cyhalothrin	cis-Resmethrin	0.024189360640673858	7
+Tefluthrin	cis-Resmethrin	0.01021825246601301	10
+Transfluthrin	cis-Resmethrin	0.08931944275356023	20
+cis-Permethrin	cis-Resmethrin	0.042409228421963124	4
+trans-Permethrin	cis-Resmethrin	0.05338998044614797	4
+trans-Allethrin	cis-Resmethrin	5.7118696459397096e-05	1
+cis-Cypermethrin_isomer1	cis-Resmethrin	0.0023211547471781277	5
+trans-Cypermethrin_isomer1	cis-Resmethrin	0.0125184598981917	8
+cis-Cypermethrin_isomer2	cis-Resmethrin	0.007861544301904418	9
+trans-Cypermethrin_isomer2	cis-Resmethrin	0.009846256433076699	9
+cis-Cyfluthrin_isomer1	cis-Resmethrin	0.00810431048532811	3
+trans-Cyfluthrin_isomer1	cis-Resmethrin	0.010412854397123392	9
+cis-Cyfluthrin_isomer2	cis-Resmethrin	0.02871807054081071	15
+trans-Cyfluthrin_Isomer2	cis-Resmethrin	0.020447594571578555	15
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Resmethrin	0.0007075549559427615	1
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Resmethrin	0.0002216785845048378	1
+Estragole	cis-Resmethrin	0.0005396116797134583	1
+Benzyl cinnamate	cis-Resmethrin	0.0004898785674080695	1
+Camphor	cis-Resmethrin	0.002541276054406618	1
+Eucalyptol	cis-Resmethrin	0.0013451642398587971	2
+Limonene	cis-Resmethrin	0.009553026804786426	4
+Isomethyl-alpha-ionone	cis-Resmethrin	0.011559536024508018	4
+delta-Iraldeine	cis-Resmethrin	0.00021922877374864208	1
+Safrole	cis-Resmethrin	0.004392932474603762	1
+Cashmeran	cis-Resmethrin	0.011300713642774286	5
+Celestolide	cis-Resmethrin	0.003981512561481752	5
+Phantolide	cis-Resmethrin	0.004966838998240474	5
+Propham	cis-Resmethrin	0.002619814295698977	1
+Propoxur	cis-Resmethrin	0.0003076680300638027	1
+Thiobencarb	cis-Resmethrin	0.01299847496995097	3
+Isoprocarb	cis-Resmethrin	0.0006089887598040269	1
+Linuron	cis-Resmethrin	0.005768712958645829	3
+Metobromuron	cis-Resmethrin	0.004251016141452469	2
+Monolinuron	cis-Resmethrin	0.006675381988716861	2
+Pirimicarb	cis-Resmethrin	0.009846931099877181	3
+Benalaxyl	cis-Resmethrin	0.004338878516638552	8
+Boscalid	cis-Resmethrin	0.009450725784639307	6
+Myclobutanil	cis-Resmethrin	0.002139789802152238	9
+Oxadixyl	cis-Resmethrin	0.013184720087478377	11
+Picoxystrobin	cis-Resmethrin	0.11960967998065795	17
+Piperonyl butoxide	cis-Resmethrin	0.022575745595055773	16
+Terbumeton	cis-Resmethrin	0.004001282247350807	5
+Rotenone	cis-Resmethrin	0.018296198674142228	12
+Enilconazole	cis-Resmethrin	0.017734356186473028	7
+Acibenzolar-S-methyl	cis-Resmethrin	0.0012158163309396387	1
+Bupirimate	cis-Resmethrin	0.025451170594617205	14
+Buprofezin	cis-Resmethrin	0.03535835570179961	27
+Ethofumesate	cis-Resmethrin	0.05709016637373399	9
+Fenamidone	cis-Resmethrin	0.004385623187808619	8
+2,4,6-Tribromophenol	trans-Resmethrin	0.0645295939337865	11
+2,6-Dichloro-4-nitroaniline	trans-Resmethrin	0.0007985905428104143	3
+1-Methylphenanthrene	trans-Resmethrin	0.00013116474367623704	1
+Triclosan	trans-Resmethrin	0.02998443430167005	10
+Drometrizole	trans-Resmethrin	0.00045071658769133303	1
+Enzacamene	trans-Resmethrin	0.0004756461086871554	1
+1,2,7,9-Tetrachlorodibenzofuran	trans-Resmethrin	0.010907092449349433	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Resmethrin	0.013097100266516908	15
+2,4,6-Trichlorobiphenyl	trans-Resmethrin	0.002736222845087693	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Resmethrin	0.0931738830367244	17
+Mirex	trans-Resmethrin	0.008327744432042726	9
+epsilon-Hexachlorocyclohexane	trans-Resmethrin	0.0013806677295396437	3
+Pentachlorobenzene	trans-Resmethrin	0.0007251568919160561	1
+Hexachlorobenzene	trans-Resmethrin	0.0047168027292639235	5
+2,4'-Dichlorodiphenyldichloroethylene	trans-Resmethrin	0.0033197873370314646	7
+2,4'-Dichlorodiphenyltrichloroethane	trans-Resmethrin	0.03862276988402383	16
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Resmethrin	0.1420725165133882	7
+2,4,4'-Trichlorobiphenyl	trans-Resmethrin	0.003167337253660638	4
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Resmethrin	0.009090124412868628	15
+2,3',4,4',5-Pentachlorobiphenyl	trans-Resmethrin	0.007955722870326398	11
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Resmethrin	0.02862391481367022	18
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Resmethrin	0.035407316544381014	25
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Resmethrin	0.019067975355701296	21
+2,2',5,5'-Tetrachlorobiphenyl	trans-Resmethrin	0.015267347768118998	11
+2,3',4,6-Tetrachlorobiphenyl	trans-Resmethrin	0.0166494644827081	7
+2,3',5',6-Tetrachlorobiphenyl	trans-Resmethrin	0.015226082499855931	5
+2,2',3,4',5-Pentachlorobiphenyl	trans-Resmethrin	0.009669658634286853	16
+2,3,3',4,5-Pentachlorobiphenyl	trans-Resmethrin	0.007520104721504909	10
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Resmethrin	0.008091310355440796	11
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Resmethrin	0.038621400398994275	19
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Resmethrin	0.0307605805242275	18
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Resmethrin	0.039105194101706826	20
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Resmethrin	0.03485806906847355	16
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Resmethrin	0.02007959217120453	17
+cis-Prallethrin	trans-Resmethrin	0.030740990560095605	12
+trans-Prallethrin	trans-Resmethrin	0.007402963350309884	9
+trans-Resmethrin	trans-Resmethrin	1.0	59
+cis-Tetramethrin	trans-Resmethrin	0.03905456744344298	16
+trans-Tetramethrin	trans-Resmethrin	0.15873752063982366	13
+Bifenthrin	trans-Resmethrin	0.007051586389605143	5
+cis-Phenothrin	trans-Resmethrin	0.03926225398994706	18
+trans-Phenothrin	trans-Resmethrin	0.03762100453940895	19
+Chlorpyrifos oxon	trans-Resmethrin	0.15765608008733442	13
+Transfluthrin	trans-Resmethrin	0.018864203603068702	5
+cis-Permethrin	trans-Resmethrin	0.014078264798861985	11
+trans-Permethrin	trans-Resmethrin	0.016086834166450747	11
+cis-Allethrin	trans-Resmethrin	0.24140260808906705	14
+trans-Allethrin	trans-Resmethrin	0.006606834139780123	4
+cis-Cypermethrin_isomer1	trans-Resmethrin	0.0536177315679022	10
+trans-Cypermethrin_isomer1	trans-Resmethrin	0.009833349142422258	13
+cis-Cypermethrin_isomer2	trans-Resmethrin	0.027431358286799296	10
+trans-Cypermethrin_isomer2	trans-Resmethrin	0.06848610077345639	11
+cis-Cyfluthrin_isomer1	trans-Resmethrin	0.0016451029146987738	7
+trans-Cyfluthrin_isomer1	trans-Resmethrin	0.0007018494048468998	3
+cis-Cyfluthrin_isomer2	trans-Resmethrin	0.0018429818698026978	2
+trans-Cyfluthrin_Isomer2	trans-Resmethrin	0.00034187486885096035	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Resmethrin	0.019908021958920937	9
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Resmethrin	0.015508469685591707	11
+Estragole	trans-Resmethrin	0.00012762274829160439	1
+Benzyl benzoate	trans-Resmethrin	0.00020303789155360898	1
+Camphor	trans-Resmethrin	0.00019891992529800164	1
+Eucalyptol	trans-Resmethrin	0.00010139452406488146	1
+Limonene	trans-Resmethrin	0.00216265003343912	1
+delta-Iraldeine	trans-Resmethrin	0.00017328742335678477	1
+Cashmeran	trans-Resmethrin	0.0006379074671617262	1
+Iprovalicarb isomer 2	trans-Resmethrin	0.07229969669967486	16
+Propham	trans-Resmethrin	0.00340905273676748	1
+Thiobencarb	trans-Resmethrin	0.014716176516125926	2
+Linuron	trans-Resmethrin	0.0037174825292786593	11
+Metobromuron	trans-Resmethrin	0.004317261931294845	6
+Benzoximate	trans-Resmethrin	0.0009623968644113033	3
+Boscalid	trans-Resmethrin	0.006823020404139998	5
+Myclobutanil	trans-Resmethrin	0.00012768960291600575	1
+Terbumeton	trans-Resmethrin	4.407551285903645e-05	1
+Rotenone	trans-Resmethrin	0.004778336991663091	4
+Enilconazole	trans-Resmethrin	0.0009206912390522997	4
+Acibenzolar-S-methyl	trans-Resmethrin	0.00012396508159524317	1
+Bupirimate	trans-Resmethrin	0.0003054262734405695	1
+Buprofezin	trans-Resmethrin	7.680499228414228e-05	1
+Carboxin	trans-Resmethrin	0.00014562764143700175	1
+Ethofumesate	trans-Resmethrin	7.229946821543246e-05	1
+Fenamidone	trans-Resmethrin	0.0037438584101095406	3
+Phenanthrene	cis-Tetramethrin	0.006232702850984442	1
+Anthracene	cis-Tetramethrin	0.008948660090325545	1
+Fluoranthene	cis-Tetramethrin	0.009988254344532654	2
+Pyrene	cis-Tetramethrin	0.012674973593727483	2
+para-Terphenyl	cis-Tetramethrin	0.003063179247248714	1
+Benzo[b]naphtho[2,1-d]thiophene	cis-Tetramethrin	0.0071584338543377755	2
+4-Methylbenzophenone	cis-Tetramethrin	0.0009573008464373306	2
+2,6-Dichloro-4-nitroaniline	cis-Tetramethrin	0.0031969599056281615	3
+Triclosan	cis-Tetramethrin	0.002845154882100489	5
+Drometrizole	cis-Tetramethrin	0.0005103694433598911	1
+Enzacamene	cis-Tetramethrin	0.002983086065761608	5
+Octrizole	cis-Tetramethrin	0.00034755766944904396	1
+1,2,7,9-Tetrachlorodibenzofuran	cis-Tetramethrin	0.006166192116458275	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Tetramethrin	0.0019427854466459336	3
+2,4,6-Trichlorobiphenyl	cis-Tetramethrin	0.05522477374415738	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	cis-Tetramethrin	0.003038423326566467	4
+Mirex	cis-Tetramethrin	0.0005454500204245235	1
+beta-Hexachlorocyclohexane	cis-Tetramethrin	0.004354854118193347	6
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Tetramethrin	0.012993237791921538	4
+Lindane	cis-Tetramethrin	0.013565699072619015	4
+delta-Hexachlorocyclohexane	cis-Tetramethrin	0.013153502505526337	4
+epsilon-Hexachlorocyclohexane	cis-Tetramethrin	0.013578946980787886	4
+Hexachlorobenzene	cis-Tetramethrin	0.006584794788076274	3
+2,4'-Dichlorodiphenyldichloroethylene	cis-Tetramethrin	0.0023598381607388245	4
+2,4'-Dichlorodiphenyldichloroethane	cis-Tetramethrin	0.026743149775712866	9
+2,4'-Dichlorodiphenyltrichloroethane	cis-Tetramethrin	0.0035926193295685704	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Tetramethrin	0.01219151723262968	5
+2,4,4'-Trichlorobiphenyl	cis-Tetramethrin	0.0766325404469888	2
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Tetramethrin	0.004645716150506877	6
+2,3',4,4',5-Pentachlorobiphenyl	cis-Tetramethrin	0.0026850816095956844	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Tetramethrin	0.001466185454669519	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Tetramethrin	0.011390403053609726	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Tetramethrin	0.0020759193435894753	4
+2,2',5,5'-Tetrachlorobiphenyl	cis-Tetramethrin	0.03434572301144769	5
+2,3',4,6-Tetrachlorobiphenyl	cis-Tetramethrin	0.04737074997446784	5
+2,3',5',6-Tetrachlorobiphenyl	cis-Tetramethrin	0.040865069323637156	5
+2,2',3,4',5-Pentachlorobiphenyl	cis-Tetramethrin	0.003493127856843652	6
+2,3,3',4,5-Pentachlorobiphenyl	cis-Tetramethrin	0.003929331964169371	2
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Tetramethrin	0.002799655400714506	2
+2,3',4,4',5',6-Hexachlorobiphenyl	cis-Tetramethrin	0.002916203812615412	3
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Tetramethrin	0.003832487629522929	4
+2,3,3',4',5',6-Hexachlorobiphenyl	cis-Tetramethrin	0.003105912123022258	3
+2,3,3',4',5,6-Hexachlorobiphenyl	cis-Tetramethrin	0.002732235407677882	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Tetramethrin	0.0018963481718301239	5
+cis-Prallethrin	cis-Tetramethrin	0.6514781796149919	5
+trans-Prallethrin	cis-Tetramethrin	0.05111055574636295	12
+cis-Resmethrin	cis-Tetramethrin	0.0005391908239675335	2
+trans-Resmethrin	cis-Tetramethrin	0.03905456744344298	16
+cis-Tetramethrin	cis-Tetramethrin	1.0	39
+trans-Tetramethrin	cis-Tetramethrin	0.9532742499688943	16
+Bifenthrin	cis-Tetramethrin	0.007384419838250493	2
+Fenpropathrin	cis-Tetramethrin	0.0014508364150274998	4
+cis-Phenothrin	cis-Tetramethrin	0.1295984470873794	8
+trans-Phenothrin	cis-Tetramethrin	0.10950762689233386	7
+cis-Cyphenothrin	cis-Tetramethrin	0.002051884374094819	2
+cis-Fenvalerate	cis-Tetramethrin	0.006019253181389296	3
+trans-Fenvalerate	cis-Tetramethrin	0.006353763609458325	3
+Deltamethrin	cis-Tetramethrin	0.0019499252455404377	3
+Chlorpyrifos oxon	cis-Tetramethrin	0.007193791391804408	12
+lambda-Cyhalothrin	cis-Tetramethrin	0.003780384292726587	1
+Tefluthrin	cis-Tetramethrin	0.030500594766440865	5
+Transfluthrin	cis-Tetramethrin	0.01931456542346493	7
+cis-Permethrin	cis-Tetramethrin	0.12388161337898185	12
+trans-Permethrin	cis-Tetramethrin	0.12356067087729417	12
+cis-Allethrin	cis-Tetramethrin	0.11909612478348428	9
+trans-Allethrin	cis-Tetramethrin	0.06277490612259704	8
+cis-Cypermethrin_isomer1	cis-Tetramethrin	0.053484261802202004	11
+trans-Cypermethrin_isomer1	cis-Tetramethrin	0.028236162408538004	11
+cis-Cypermethrin_isomer2	cis-Tetramethrin	0.056662959694419944	12
+trans-Cypermethrin_isomer2	cis-Tetramethrin	0.04212977232081893	11
+cis-Cyfluthrin_isomer1	cis-Tetramethrin	0.01295578304473631	8
+trans-Cyfluthrin_isomer1	cis-Tetramethrin	0.017630453898481453	9
+cis-Cyfluthrin_isomer2	cis-Tetramethrin	0.0052033706454857175	6
+trans-Cyfluthrin_Isomer2	cis-Tetramethrin	0.016658813092193626	9
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Tetramethrin	0.023170626916399335	6
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Tetramethrin	0.023507345894610412	7
+Estragole	cis-Tetramethrin	0.002025983271315934	2
+Benzyl benzoate	cis-Tetramethrin	0.0028042720985656474	3
+Benzyl cinnamate	cis-Tetramethrin	0.013086050699327424	4
+Camphor	cis-Tetramethrin	0.00029209017779100317	2
+Eucalyptol	cis-Tetramethrin	0.004229818171338263	4
+Coumarin	cis-Tetramethrin	0.0002795208346979548	1
+Limonene	cis-Tetramethrin	0.005756563767548278	1
+Isomethyl-alpha-ionone	cis-Tetramethrin	0.0010594474705737892	2
+delta-Iraldeine	cis-Tetramethrin	0.0021055910742523026	3
+Safrole	cis-Tetramethrin	0.0015989009716308525	3
+Cashmeran	cis-Tetramethrin	0.001310514492975328	4
+Celestolide	cis-Tetramethrin	0.0015094788683293829	1
+Phantolide	cis-Tetramethrin	0.001470115819155093	3
+Iprovalicarb isomer 2	cis-Tetramethrin	0.008418898918826878	6
+Propham	cis-Tetramethrin	0.0023505820166090444	2
+Thiobencarb	cis-Tetramethrin	0.0011231392012895198	2
+Linuron	cis-Tetramethrin	0.26951751611744595	10
+Metobromuron	cis-Tetramethrin	0.0075675652247256045	4
+Monolinuron	cis-Tetramethrin	0.009432451240729929	4
+Pirimicarb	cis-Tetramethrin	0.002291361263508933	4
+Benalaxyl	cis-Tetramethrin	0.023864483144651186	5
+Benzoximate	cis-Tetramethrin	0.020804372696754416	6
+Boscalid	cis-Tetramethrin	0.0029890245234380276	7
+Myclobutanil	cis-Tetramethrin	0.0037682576444781255	3
+Oxadixyl	cis-Tetramethrin	0.008483766102857325	7
+Picoxystrobin	cis-Tetramethrin	0.18103539491344753	11
+Piperonyl butoxide	cis-Tetramethrin	0.0001206559828145881	1
+Terbumeton	cis-Tetramethrin	0.0004423900423122561	2
+Rotenone	cis-Tetramethrin	0.004436235853227986	6
+Enilconazole	cis-Tetramethrin	0.00041941564558454754	2
+Bupirimate	cis-Tetramethrin	7.272948542411912e-05	1
+Buprofezin	cis-Tetramethrin	0.0009284355178310872	3
+Carboxin	cis-Tetramethrin	0.000936832958897251	3
+Ethofumesate	cis-Tetramethrin	0.03214626486385592	4
+Fenamidone	cis-Tetramethrin	0.01457741637519401	10
+Triclosan	trans-Tetramethrin	0.0019004344500690158	3
+1,2,7,9-Tetrachlorodibenzofuran	trans-Tetramethrin	0.004258204166257004	4
+2,4,6-Trichlorobiphenyl	trans-Tetramethrin	0.0532991867074184	3
+Mirex	trans-Tetramethrin	0.0003682202891908924	3
+beta-Hexachlorocyclohexane	trans-Tetramethrin	0.0002168419337703628	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Tetramethrin	0.006807400053925379	5
+Lindane	trans-Tetramethrin	0.008318374841635078	5
+delta-Hexachlorocyclohexane	trans-Tetramethrin	0.0064656823897307905	4
+epsilon-Hexachlorocyclohexane	trans-Tetramethrin	0.00754684892670206	4
+Hexachlorobenzene	trans-Tetramethrin	0.006424350085433042	1
+2,4'-Dichlorodiphenyldichloroethylene	trans-Tetramethrin	0.0018110715447547208	3
+2,4'-Dichlorodiphenyldichloroethane	trans-Tetramethrin	0.01164466627359746	2
+2,4'-Dichlorodiphenyltrichloroethane	trans-Tetramethrin	0.005939235644462146	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Tetramethrin	0.011269376183956918	5
+2,4,4'-Trichlorobiphenyl	trans-Tetramethrin	0.0736584366802906	3
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Tetramethrin	0.006441885704745728	6
+2,3',4,4',5-Pentachlorobiphenyl	trans-Tetramethrin	0.003594888733702625	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Tetramethrin	0.002139813993667054	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Tetramethrin	0.007671938772299916	5
+2,2',5,5'-Tetrachlorobiphenyl	trans-Tetramethrin	0.03589167662570932	7
+2,3',4,6-Tetrachlorobiphenyl	trans-Tetramethrin	0.048132178813309556	6
+2,3',5',6-Tetrachlorobiphenyl	trans-Tetramethrin	0.04250892916116957	6
+2,2',3,4',5-Pentachlorobiphenyl	trans-Tetramethrin	0.005297780707634716	6
+2,3,3',4,5-Pentachlorobiphenyl	trans-Tetramethrin	0.005573266100628339	3
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Tetramethrin	0.0036463768678018428	2
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Tetramethrin	0.00236513432530603	1
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Tetramethrin	0.0035840589163938326	3
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Tetramethrin	0.0027147050511408095	1
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Tetramethrin	0.0028166969007038804	1
+cis-Prallethrin	trans-Tetramethrin	0.6301533442137617	8
+trans-Prallethrin	trans-Tetramethrin	0.09161271571590394	9
+trans-Resmethrin	trans-Tetramethrin	0.15873752063982366	13
+cis-Tetramethrin	trans-Tetramethrin	0.9532742499688943	16
+trans-Tetramethrin	trans-Tetramethrin	1.0	22
+Bifenthrin	trans-Tetramethrin	0.0008791248525757959	2
+cis-Phenothrin	trans-Tetramethrin	0.14816267180406315	8
+trans-Phenothrin	trans-Tetramethrin	0.12707199395023053	8
+cis-Cyphenothrin	trans-Tetramethrin	0.0019198836845368984	1
+cis-Fenvalerate	trans-Tetramethrin	0.006563146814461963	1
+trans-Fenvalerate	trans-Tetramethrin	0.006898403125070447	2
+Deltamethrin	trans-Tetramethrin	0.00038318090344144557	1
+Chlorpyrifos oxon	trans-Tetramethrin	0.001503125640889427	3
+lambda-Cyhalothrin	trans-Tetramethrin	0.004308959844709	1
+Tefluthrin	trans-Tetramethrin	0.005097405542985425	3
+Transfluthrin	trans-Tetramethrin	0.019413538985502413	4
+cis-Permethrin	trans-Tetramethrin	0.1727833846046423	13
+trans-Permethrin	trans-Tetramethrin	0.1810051570088992	13
+cis-Allethrin	trans-Tetramethrin	0.2107016598057366	9
+trans-Allethrin	trans-Tetramethrin	0.11060694114170153	7
+cis-Cypermethrin_isomer1	trans-Tetramethrin	0.08051482572339703	12
+trans-Cypermethrin_isomer1	trans-Tetramethrin	0.03247480402860132	9
+cis-Cypermethrin_isomer2	trans-Tetramethrin	0.07506513125966004	12
+trans-Cypermethrin_isomer2	trans-Tetramethrin	0.07357807016766678	10
+cis-Cyfluthrin_isomer1	trans-Tetramethrin	0.01289366456581464	4
+trans-Cyfluthrin_isomer1	trans-Tetramethrin	0.020535408588656223	9
+cis-Cyfluthrin_isomer2	trans-Tetramethrin	0.0070342195242616605	5
+trans-Cyfluthrin_Isomer2	trans-Tetramethrin	0.017918024196362032	8
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Tetramethrin	0.026259410755151466	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Tetramethrin	0.020948622220987253	3
+Iprovalicarb isomer 2	trans-Tetramethrin	0.026669767764726494	5
+Linuron	trans-Tetramethrin	0.248936802285926	3
+Benalaxyl	trans-Tetramethrin	0.021858803165012205	2
+Benzoximate	trans-Tetramethrin	0.01900705429550748	7
+Boscalid	trans-Tetramethrin	0.011722421778214583	5
+Myclobutanil	trans-Tetramethrin	0.0005308654039047354	1
+Picoxystrobin	trans-Tetramethrin	0.16286072719571115	8
+Rotenone	trans-Tetramethrin	0.00367417146348745	6
+Enilconazole	trans-Tetramethrin	0.0004363676228922826	2
+Bupirimate	trans-Tetramethrin	0.00028660210775283905	1
+Buprofezin	trans-Tetramethrin	0.0018722091075352389	2
+Ethofumesate	trans-Tetramethrin	0.03139181669471074	5
+Fenamidone	trans-Tetramethrin	0.01998288532279959	5
+Dicofol	Bifenthrin	6.145939160975022e-05	1
+Triclosan	Bifenthrin	0.15794394812112023	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Bifenthrin	0.0004969412759133775	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Bifenthrin	0.00011551806555657367	1
+beta-Hexachlorocyclohexane	Bifenthrin	0.00790162109165923	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Bifenthrin	0.00398700484407781	3
+Lindane	Bifenthrin	0.0012023156626173011	2
+epsilon-Hexachlorocyclohexane	Bifenthrin	0.005989764735861975	3
+Hexachlorobenzene	Bifenthrin	0.03831010946619976	2
+2,4'-Dichlorodiphenyldichloroethylene	Bifenthrin	0.0013700479642903397	2
+2,4'-Dichlorodiphenyldichloroethane	Bifenthrin	0.0015991594525753342	4
+2,4'-Dichlorodiphenyltrichloroethane	Bifenthrin	0.0014926077559743415	3
+2,2',4,5,5'-Pentachlorobiphenyl	Bifenthrin	0.00024625547748995466	1
+2,3',4,4',5-Pentachlorobiphenyl	Bifenthrin	0.00029634964319224556	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Bifenthrin	0.00232740853208565	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Bifenthrin	0.008317392628536256	4
+2,2',5,5'-Tetrachlorobiphenyl	Bifenthrin	0.0005628124979935698	1
+2,3',4,6-Tetrachlorobiphenyl	Bifenthrin	0.0005615463490005897	1
+2,3',5',6-Tetrachlorobiphenyl	Bifenthrin	0.0004771498134388796	1
+2,2',3,4',5-Pentachlorobiphenyl	Bifenthrin	0.004117556048099876	2
+2,3,3',4,5-Pentachlorobiphenyl	Bifenthrin	0.0004731378729453046	1
+3,3',4,5,5'-Pentachlorobiphenyl	Bifenthrin	0.0003978579086981779	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Bifenthrin	0.0016943692088993785	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Bifenthrin	0.000773756026349221	2
+2,3,3',4',5',6-Hexachlorobiphenyl	Bifenthrin	0.008940100073677999	4
+2,3,3',4',5,6-Hexachlorobiphenyl	Bifenthrin	0.00195964707843927	1
+cis-Prallethrin	Bifenthrin	0.003261503367717151	3
+trans-Prallethrin	Bifenthrin	0.07853689366682451	7
+cis-Resmethrin	Bifenthrin	0.0016471853734063295	2
+trans-Resmethrin	Bifenthrin	0.007051586389605143	5
+cis-Tetramethrin	Bifenthrin	0.007384419838250493	2
+trans-Tetramethrin	Bifenthrin	0.0008791248525757959	2
+Bifenthrin	Bifenthrin	1.0	21
+Fenpropathrin	Bifenthrin	0.0002210126150886209	2
+cis-Phenothrin	Bifenthrin	0.01162738967584876	2
+trans-Phenothrin	Bifenthrin	0.011801618885983925	2
+cis-Cyphenothrin	Bifenthrin	0.00016440026248605588	1
+Flucythrinate_isomer1	Bifenthrin	0.00031481438569604006	1
+Flucythrinate_isomer2	Bifenthrin	0.0003870766685061663	2
+cis-Fenvalerate	Bifenthrin	0.0008830271621715785	3
+trans-Fenvalerate	Bifenthrin	0.0014094309411130162	5
+Deltamethrin	Bifenthrin	0.01927271812051864	2
+Chlorpyrifos oxon	Bifenthrin	0.021871928488297377	6
+lambda-Cyhalothrin	Bifenthrin	0.0018080621871534247	1
+Tefluthrin	Bifenthrin	0.00019867715319198104	1
+Transfluthrin	Bifenthrin	0.10385651335329095	7
+cis-Permethrin	Bifenthrin	0.002235209438517411	1
+trans-Permethrin	Bifenthrin	0.006615374367388468	2
+cis-Allethrin	Bifenthrin	0.10008276014671907	10
+trans-Allethrin	Bifenthrin	0.00852424272812267	4
+cis-Cypermethrin_isomer1	Bifenthrin	0.011827853349302808	5
+trans-Cypermethrin_isomer1	Bifenthrin	0.003945373214593278	1
+cis-Cypermethrin_isomer2	Bifenthrin	0.00010504154640612201	1
+trans-Cypermethrin_isomer2	Bifenthrin	0.09562449300666306	8
+cis-Cyfluthrin_isomer1	Bifenthrin	0.11885444957533296	9
+trans-Cyfluthrin_isomer1	Bifenthrin	0.09606788781740144	11
+cis-Cyfluthrin_isomer2	Bifenthrin	0.0031005624039978155	3
+trans-Cyfluthrin_Isomer2	Bifenthrin	0.010356294439350579	6
+Iprovalicarb isomer 2	Bifenthrin	0.0057273082142889785	5
+Linuron	Bifenthrin	0.040839790784562964	6
+Metobromuron	Bifenthrin	0.00805786020579944	5
+Benalaxyl	Bifenthrin	0.06306003095968411	3
+Benzoximate	Bifenthrin	0.030475240898806398	8
+Boscalid	Bifenthrin	0.08001335481254711	8
+Myclobutanil	Bifenthrin	0.009432268701458173	5
+Oxadixyl	Bifenthrin	0.08037571629166441	9
+Picoxystrobin	Bifenthrin	0.009777569375111095	5
+Rotenone	Bifenthrin	0.06395453494347596	5
+Enilconazole	Bifenthrin	0.006811295544058474	4
+Bupirimate	Bifenthrin	0.0034254461099470722	4
+Buprofezin	Bifenthrin	0.004245627396559782	3
+Ethofumesate	Bifenthrin	0.0024520565737196796	4
+Fenamidone	Bifenthrin	0.016943871184680423	3
+Perylene	Fenpropathrin	0.022271646454031933	2
+Phenanthrene	Fenpropathrin	0.001293556027963115	1
+Anthracene	Fenpropathrin	0.0018572348913128793	1
+Fluoranthene	Fenpropathrin	0.0015629524447998528	1
+Pyrene	Fenpropathrin	0.002025744808948539	1
+para-Terphenyl	Fenpropathrin	0.01164444465293904	3
+Benzo[b]naphtho[2,1-d]thiophene	Fenpropathrin	0.008640782983856518	2
+Benzofluoranthene	Fenpropathrin	0.04852349575958399	2
+Benzo(k)fluoranthene	Fenpropathrin	0.03367845705749191	2
+Indeno[1,2,3-cd]pyrene	Fenpropathrin	0.0616984766063293	5
+Dibenzanthracene	Fenpropathrin	0.09021310117780046	5
+4-Methylbenzophenone	Fenpropathrin	0.017577106383059045	1
+1-Methylphenanthrene	Fenpropathrin	0.002812335514633889	1
+Triclosan	Fenpropathrin	0.04206330038197992	4
+Drometrizole	Fenpropathrin	0.01378204246917019	5
+Enzacamene	Fenpropathrin	0.07986830623149327	17
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Fenpropathrin	0.05942885238910954	9
+Octrizole	Fenpropathrin	0.000730158833828864	2
+1,2,7,9-Tetrachlorodibenzofuran	Fenpropathrin	0.002169059308583708	1
+beta-Hexachlorocyclohexane	Fenpropathrin	0.024175704094961583	17
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Fenpropathrin	0.03547258353059506	15
+Lindane	Fenpropathrin	0.045780968849042994	17
+delta-Hexachlorocyclohexane	Fenpropathrin	0.042072976375979655	17
+epsilon-Hexachlorocyclohexane	Fenpropathrin	0.03608836563790184	15
+2,4'-Dichlorodiphenyldichloroethane	Fenpropathrin	0.0037689456775603725	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Fenpropathrin	0.0034480898988685734	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Fenpropathrin	0.0018262734961563218	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Fenpropathrin	0.0017311944715708869	1
+cis-Prallethrin	Fenpropathrin	0.00019507746961300301	1
+trans-Prallethrin	Fenpropathrin	0.029239338526062607	9
+cis-Resmethrin	Fenpropathrin	0.09763438819193684	27
+cis-Tetramethrin	Fenpropathrin	0.0014508364150274998	4
+Bifenthrin	Fenpropathrin	0.0002210126150886209	2
+Fenpropathrin	Fenpropathrin	1.0	67
+cis-Cyphenothrin	Fenpropathrin	0.23764042781052666	29
+trans-Cyphenothrin	Fenpropathrin	0.0006535144077226008	1
+Flucythrinate_isomer1	Fenpropathrin	0.11043667930338275	11
+Flucythrinate_isomer2	Fenpropathrin	0.1184176206070061	16
+cis-Fenvalerate	Fenpropathrin	0.05114065264875125	13
+trans-Fenvalerate	Fenpropathrin	0.06276708137845372	18
+Deltamethrin	Fenpropathrin	0.015589405045347693	18
+Chlorpyrifos oxon	Fenpropathrin	0.00703764264097545	4
+lambda-Cyhalothrin	Fenpropathrin	0.0934730474240549	9
+Tefluthrin	Fenpropathrin	0.007261692485905319	10
+Transfluthrin	Fenpropathrin	0.009681270623150719	12
+cis-Permethrin	Fenpropathrin	0.005779361854300417	5
+trans-Permethrin	Fenpropathrin	0.007924225322756804	6
+cis-Allethrin	Fenpropathrin	0.0001888183864046352	1
+trans-Allethrin	Fenpropathrin	0.016252782284300833	3
+cis-Cypermethrin_isomer1	Fenpropathrin	0.03855576119681106	6
+trans-Cypermethrin_isomer1	Fenpropathrin	0.005371261172099089	7
+cis-Cypermethrin_isomer2	Fenpropathrin	0.0986964933649479	10
+trans-Cypermethrin_isomer2	Fenpropathrin	0.07581389366846306	9
+cis-Cyfluthrin_isomer1	Fenpropathrin	0.02164402687673741	6
+trans-Cyfluthrin_isomer1	Fenpropathrin	0.018465357705041735	8
+cis-Cyfluthrin_isomer2	Fenpropathrin	0.05501953687700172	14
+trans-Cyfluthrin_Isomer2	Fenpropathrin	0.027533459158149903	9
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Fenpropathrin	0.0007779203115539004	1
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Fenpropathrin	0.00024372421120711008	1
+Estragole	Fenpropathrin	0.006581196610616871	3
+Benzyl benzoate	Fenpropathrin	0.002878308744923155	1
+Benzyl cinnamate	Fenpropathrin	0.007540954613612457	4
+Benzyl salicylate	Fenpropathrin	0.0024053985171634006	2
+Camphor	Fenpropathrin	0.004196103106441936	3
+Eucalyptol	Fenpropathrin	0.02510722015448569	5
+Limonene	Fenpropathrin	0.015016899328999907	3
+Isomethyl-alpha-ionone	Fenpropathrin	0.009340341012530019	3
+delta-Iraldeine	Fenpropathrin	0.009722542749863929	2
+Safrole	Fenpropathrin	0.0525921659025565	3
+Cashmeran	Fenpropathrin	0.03174155691830008	7
+Celestolide	Fenpropathrin	0.03654511658292366	7
+Phantolide	Fenpropathrin	0.03829858074546033	7
+Propham	Fenpropathrin	0.0032346294854861683	2
+Propoxur	Fenpropathrin	0.008771132440125388	1
+Thiobencarb	Fenpropathrin	0.11770556723116142	9
+Isoprocarb	Fenpropathrin	0.0006695518443911461	1
+Linuron	Fenpropathrin	0.025904242672084774	8
+Metobromuron	Fenpropathrin	0.012100889258251571	3
+Monolinuron	Fenpropathrin	0.02007788331039619	5
+Pirimicarb	Fenpropathrin	0.005489313304412324	4
+Benalaxyl	Fenpropathrin	0.020797907472978355	9
+Boscalid	Fenpropathrin	0.007307620201949657	5
+Butafenacil	Fenpropathrin	0.06807596657798429	4
+Myclobutanil	Fenpropathrin	0.015740898019041237	10
+Oxadixyl	Fenpropathrin	0.006269963288773368	8
+Picoxystrobin	Fenpropathrin	0.07290758241068004	14
+Piperonyl butoxide	Fenpropathrin	0.0033755513857469254	6
+Terbumeton	Fenpropathrin	0.05600429013149966	9
+Rotenone	Fenpropathrin	0.006275919602770099	11
+Enilconazole	Fenpropathrin	0.009711380362506643	8
+Acibenzolar-S-methyl	Fenpropathrin	0.009340073963653732	3
+Bupirimate	Fenpropathrin	0.030873895064866968	20
+Buprofezin	Fenpropathrin	0.023087610645620156	17
+Carboxin	Fenpropathrin	0.0018227410732616783	3
+Ethofumesate	Fenpropathrin	0.023345001211028622	19
+Fenamidone	Fenpropathrin	0.020485320040871696	12
+Acenaphthene	cis-Phenothrin	0.0005246235694997654	1
+para-Terphenyl	cis-Phenothrin	0.0014230902769402818	1
+Benzo[b]naphtho[2,1-d]thiophene	cis-Phenothrin	0.0013363381097835354	1
+Indeno[1,2,3-cd]pyrene	cis-Phenothrin	0.0006148842013847184	1
+2,4,6-Tribromophenol	cis-Phenothrin	0.0019672745927893226	2
+2,6-Dichloro-4-nitroaniline	cis-Phenothrin	0.0030324631677645284	5
+Triclosan	cis-Phenothrin	0.006756608132734805	8
+1,2,7,9-Tetrachlorodibenzofuran	cis-Phenothrin	0.002992232956075985	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Phenothrin	0.04039167489685802	17
+2,4,6-Trichlorobiphenyl	cis-Phenothrin	0.0176167958934122	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	cis-Phenothrin	0.017412316125492582	11
+Mirex	cis-Phenothrin	0.011296070689085247	11
+beta-Hexachlorocyclohexane	cis-Phenothrin	0.0003238599998184605	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Phenothrin	6.725393202743556e-05	1
+Lindane	cis-Phenothrin	7.034548333826436e-05	1
+delta-Hexachlorocyclohexane	cis-Phenothrin	7.013210321436818e-05	1
+epsilon-Hexachlorocyclohexane	cis-Phenothrin	0.0009770064915531245	3
+Pentachlorobenzene	cis-Phenothrin	0.006907170340873178	3
+Hexachlorobenzene	cis-Phenothrin	0.04401738505425326	6
+2,4'-Dichlorodiphenyldichloroethylene	cis-Phenothrin	0.006948026595124666	11
+2,4'-Dichlorodiphenyldichloroethane	cis-Phenothrin	0.0008069348627209169	2
+2,4'-Dichlorodiphenyltrichloroethane	cis-Phenothrin	0.0035026178721272736	9
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Phenothrin	0.07133061283590235	11
+2,4,4'-Trichlorobiphenyl	cis-Phenothrin	0.019260770517696542	4
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Phenothrin	0.023142806181755054	17
+2,3',4,4',5-Pentachlorobiphenyl	cis-Phenothrin	0.020239919251811435	12
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Phenothrin	0.014338852247580094	15
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Phenothrin	0.05362317674347167	17
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Phenothrin	0.03923566501409712	20
+2,2',5,5'-Tetrachlorobiphenyl	cis-Phenothrin	0.04163210299478921	14
+2,3',4,6-Tetrachlorobiphenyl	cis-Phenothrin	0.04987781487101255	13
+2,3',5',6-Tetrachlorobiphenyl	cis-Phenothrin	0.04304849308855859	10
+2,2',3,4',5-Pentachlorobiphenyl	cis-Phenothrin	0.018598846901967496	21
+2,3,3',4,5-Pentachlorobiphenyl	cis-Phenothrin	0.0193693642328427	12
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Phenothrin	0.021751809515406187	14
+2,3',4,4',5',6-Hexachlorobiphenyl	cis-Phenothrin	0.016242574750719847	18
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Phenothrin	0.016516249200239072	22
+2,3,3',4',5',6-Hexachlorobiphenyl	cis-Phenothrin	0.017669794237607728	18
+2,3,3',4',5,6-Hexachlorobiphenyl	cis-Phenothrin	0.015078372347789588	12
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Phenothrin	0.037208440036181234	17
+cis-Prallethrin	cis-Phenothrin	0.10108132995280884	16
+trans-Prallethrin	cis-Phenothrin	0.05223458859100331	16
+trans-Resmethrin	cis-Phenothrin	0.03926225398994706	18
+cis-Tetramethrin	cis-Phenothrin	0.1295984470873794	8
+trans-Tetramethrin	cis-Phenothrin	0.14816267180406315	8
+Bifenthrin	cis-Phenothrin	0.01162738967584876	2
+cis-Phenothrin	cis-Phenothrin	1.0	61
+trans-Phenothrin	cis-Phenothrin	0.9931017249137892	46
+Chlorpyrifos oxon	cis-Phenothrin	0.005746880244978885	8
+lambda-Cyhalothrin	cis-Phenothrin	0.04742246219179425	3
+Transfluthrin	cis-Phenothrin	0.000503295728401392	1
+cis-Permethrin	cis-Phenothrin	0.14822284722327347	4
+trans-Permethrin	cis-Phenothrin	0.1471215544838176	7
+cis-Allethrin	cis-Phenothrin	0.4678555263034192	21
+trans-Allethrin	cis-Phenothrin	0.03564076896650735	14
+cis-Cypermethrin_isomer1	cis-Phenothrin	0.012943493049442287	9
+trans-Cypermethrin_isomer1	cis-Phenothrin	0.010813350900451674	7
+cis-Cypermethrin_isomer2	cis-Phenothrin	0.012906312538415654	10
+trans-Cypermethrin_isomer2	cis-Phenothrin	0.02644927435128866	19
+cis-Cyfluthrin_isomer1	cis-Phenothrin	0.009481244174697215	9
+trans-Cyfluthrin_isomer1	cis-Phenothrin	0.010827624064185729	11
+cis-Cyfluthrin_isomer2	cis-Phenothrin	0.006311293619441566	5
+trans-Cyfluthrin_Isomer2	cis-Phenothrin	0.00010295104276116972	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Phenothrin	0.014561731522190311	11
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Phenothrin	0.006605648759194206	12
+Benzyl benzoate	cis-Phenothrin	0.0001361500807377192	1
+Benzyl cinnamate	cis-Phenothrin	0.004202991247126265	2
+Safrole	cis-Phenothrin	6.247281844854003e-05	1
+Iprovalicarb isomer 2	cis-Phenothrin	0.03966553191502812	15
+Thiobencarb	cis-Phenothrin	0.0003233192513650606	1
+Linuron	cis-Phenothrin	0.06671355289887124	9
+Metobromuron	cis-Phenothrin	0.0033373743854540456	7
+Monolinuron	cis-Phenothrin	0.0002691515664655817	1
+Benzoximate	cis-Phenothrin	0.005946421680212224	9
+Boscalid	cis-Phenothrin	0.01670756339399865	9
+Oxadixyl	cis-Phenothrin	0.0004618277221377722	1
+Picoxystrobin	cis-Phenothrin	0.00025409053197696053	1
+Terbumeton	cis-Phenothrin	0.00012780776261723674	1
+Rotenone	cis-Phenothrin	0.0066969582598036025	6
+Enilconazole	cis-Phenothrin	0.002930822916119273	4
+Ethofumesate	cis-Phenothrin	0.0009623574180419156	2
+Fenamidone	cis-Phenothrin	6.285139330345371e-05	1
+Benzo[b]naphtho[2,1-d]thiophene	trans-Phenothrin	0.0006981728001686343	1
+Indeno[1,2,3-cd]pyrene	trans-Phenothrin	0.000924178239063293	1
+4-Methylbenzophenone	trans-Phenothrin	6.936952519183004e-05	1
+2,4,6-Tribromophenol	trans-Phenothrin	0.0006421646542760489	2
+2,6-Dichloro-4-nitroaniline	trans-Phenothrin	0.0009598498039847676	3
+Triclosan	trans-Phenothrin	0.0048736519087776015	7
+Drometrizole	trans-Phenothrin	0.0003376746118528007	1
+1,2,7,9-Tetrachlorodibenzofuran	trans-Phenothrin	0.0026564514105622476	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Phenothrin	0.03511438580314647	14
+2,4,6-Trichlorobiphenyl	trans-Phenothrin	0.016327914375977227	6
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Phenothrin	0.01454012505642381	9
+Mirex	trans-Phenothrin	0.009710261274754139	11
+beta-Hexachlorocyclohexane	trans-Phenothrin	0.0008463387173175029	2
+epsilon-Hexachlorocyclohexane	trans-Phenothrin	0.0009998702190284823	2
+Pentachlorobenzene	trans-Phenothrin	0.005835403842856946	2
+Hexachlorobenzene	trans-Phenothrin	0.03858275610941801	5
+2,4'-Dichlorodiphenyldichloroethylene	trans-Phenothrin	0.006627754459994052	11
+2,4'-Dichlorodiphenyldichloroethane	trans-Phenothrin	0.0026720063045255903	1
+2,4'-Dichlorodiphenyltrichloroethane	trans-Phenothrin	0.0027063618810989516	10
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Phenothrin	0.07292420903730668	11
+2,4,4'-Trichlorobiphenyl	trans-Phenothrin	0.017504122685589023	4
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Phenothrin	0.022009500581069597	15
+2,3',4,4',5-Pentachlorobiphenyl	trans-Phenothrin	0.020021918081142166	12
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Phenothrin	0.010195606127869664	13
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Phenothrin	0.055637528657780405	18
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Phenothrin	0.033609960140729624	17
+2,2',5,5'-Tetrachlorobiphenyl	trans-Phenothrin	0.038243501985631256	14
+2,3',4,6-Tetrachlorobiphenyl	trans-Phenothrin	0.0454282409943878	12
+2,3',5',6-Tetrachlorobiphenyl	trans-Phenothrin	0.03915960291382253	10
+2,2',3,4',5-Pentachlorobiphenyl	trans-Phenothrin	0.01793768405648216	19
+2,3,3',4,5-Pentachlorobiphenyl	trans-Phenothrin	0.018631881987897978	10
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Phenothrin	0.021122231308815454	11
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Phenothrin	0.011816722713660755	15
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Phenothrin	0.012104201415982284	18
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Phenothrin	0.013295953870693595	16
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Phenothrin	0.010516294687210749	10
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Phenothrin	0.031766224276156614	15
+cis-Prallethrin	trans-Phenothrin	0.087260298104706	15
+trans-Prallethrin	trans-Phenothrin	0.055874021961588576	15
+trans-Resmethrin	trans-Phenothrin	0.03762100453940895	19
+cis-Tetramethrin	trans-Phenothrin	0.10950762689233386	7
+trans-Tetramethrin	trans-Phenothrin	0.12707199395023053	8
+Bifenthrin	trans-Phenothrin	0.011801618885983925	2
+cis-Phenothrin	trans-Phenothrin	0.9931017249137892	46
+trans-Phenothrin	trans-Phenothrin	1.0	55
+Chlorpyrifos oxon	trans-Phenothrin	0.0027990834585323067	9
+lambda-Cyhalothrin	trans-Phenothrin	0.031800257479710194	2
+Transfluthrin	trans-Phenothrin	0.0004977225909238628	1
+cis-Permethrin	trans-Phenothrin	0.14030880015086383	5
+trans-Permethrin	trans-Phenothrin	0.13947426731818435	8
+cis-Allethrin	trans-Phenothrin	0.4265180720131148	22
+trans-Allethrin	trans-Phenothrin	0.03485760556106404	15
+cis-Cypermethrin_isomer1	trans-Phenothrin	0.010476920753788097	6
+trans-Cypermethrin_isomer1	trans-Phenothrin	0.009694167941719919	7
+cis-Cypermethrin_isomer2	trans-Phenothrin	0.010960468846104573	8
+trans-Cypermethrin_isomer2	trans-Phenothrin	0.022894219676013104	17
+cis-Cyfluthrin_isomer1	trans-Phenothrin	0.00877948726007246	10
+trans-Cyfluthrin_isomer1	trans-Phenothrin	0.008623814964441841	11
+cis-Cyfluthrin_isomer2	trans-Phenothrin	0.0059490173092945475	6
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Phenothrin	0.012934865416991442	10
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Phenothrin	0.0050928365384200315	9
+Benzyl benzoate	trans-Phenothrin	0.00015211497223334677	1
+Benzyl cinnamate	trans-Phenothrin	0.0003109479367216927	1
+Benzyl salicylate	trans-Phenothrin	0.0005870569830487445	1
+Iprovalicarb isomer 2	trans-Phenothrin	0.03797538297427303	16
+Thiobencarb	trans-Phenothrin	0.00012041858015873807	1
+Linuron	trans-Phenothrin	0.061002227716305264	10
+Metobromuron	trans-Phenothrin	0.003024272837396158	5
+Monolinuron	trans-Phenothrin	0.0004302521582483246	2
+Benalaxyl	trans-Phenothrin	0.0007405360275394202	1
+Benzoximate	trans-Phenothrin	0.005925039921300944	11
+Boscalid	trans-Phenothrin	0.017128783201031974	8
+Myclobutanil	trans-Phenothrin	0.00010705446715014444	1
+Oxadixyl	trans-Phenothrin	7.942522990044245e-05	1
+Rotenone	trans-Phenothrin	0.005786635530402757	5
+Enilconazole	trans-Phenothrin	0.0028911921773319567	4
+Bupirimate	trans-Phenothrin	0.00014547523904264391	1
+Carboxin	trans-Phenothrin	0.0001091035001599609	1
+Ethofumesate	trans-Phenothrin	6.829930089123796e-05	1
+Dibenzanthracene	cis-Cyphenothrin	0.004819188086955882	2
+Dicofol	cis-Cyphenothrin	0.0005487419970914719	2
+Benzophenone	cis-Cyphenothrin	0.00033368020737881886	1
+4-Methylbenzophenone	cis-Cyphenothrin	0.0004564756954246037	1
+Triclosan	cis-Cyphenothrin	0.0022508414469049796	3
+Drometrizole	cis-Cyphenothrin	0.00024123044276689822	1
+Enzacamene	cis-Cyphenothrin	0.0029103543094120142	7
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Cyphenothrin	0.035722235325053336	9
+Octrizole	cis-Cyphenothrin	0.00019665561322899081	1
+beta-Hexachlorocyclohexane	cis-Cyphenothrin	0.0017302820796476941	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Cyphenothrin	0.024038533674816936	10
+Lindane	cis-Cyphenothrin	0.026643519069863324	11
+delta-Hexachlorocyclohexane	cis-Cyphenothrin	0.027160646316792363	12
+epsilon-Hexachlorocyclohexane	cis-Cyphenothrin	0.024419505231028482	11
+2,4'-Dichlorodiphenyldichloroethane	cis-Cyphenothrin	0.0007310290017013161	4
+cis-Prallethrin	cis-Cyphenothrin	0.0005324119092670709	2
+trans-Prallethrin	cis-Cyphenothrin	0.022117184798584648	8
+cis-Resmethrin	cis-Cyphenothrin	0.10958871035059228	27
+cis-Tetramethrin	cis-Cyphenothrin	0.002051884374094819	2
+trans-Tetramethrin	cis-Cyphenothrin	0.0019198836845368984	1
+Bifenthrin	cis-Cyphenothrin	0.00016440026248605588	1
+Fenpropathrin	cis-Cyphenothrin	0.23764042781052666	29
+cis-Cyphenothrin	cis-Cyphenothrin	1.0	69
+trans-Cyphenothrin	cis-Cyphenothrin	0.0012608299045181253	2
+Flucythrinate_isomer1	cis-Cyphenothrin	0.6617885605071027	23
+Flucythrinate_isomer2	cis-Cyphenothrin	0.6955431312579552	21
+cis-Fenvalerate	cis-Cyphenothrin	0.653206398175828	22
+trans-Fenvalerate	cis-Cyphenothrin	0.7175976223345718	27
+Deltamethrin	cis-Cyphenothrin	0.06876939195521503	26
+lambda-Cyhalothrin	cis-Cyphenothrin	0.19051568860204018	13
+Tefluthrin	cis-Cyphenothrin	0.05057427001524896	11
+Transfluthrin	cis-Cyphenothrin	0.015603614855893427	9
+cis-Permethrin	cis-Cyphenothrin	0.0011836017872965587	3
+trans-Permethrin	cis-Cyphenothrin	0.0038903962999635136	5
+trans-Allethrin	cis-Cyphenothrin	0.005593487016106271	2
+cis-Cypermethrin_isomer1	cis-Cyphenothrin	0.072431325067126	7
+trans-Cypermethrin_isomer1	cis-Cyphenothrin	0.014090406120065952	8
+cis-Cypermethrin_isomer2	cis-Cyphenothrin	0.1926642936580599	16
+trans-Cypermethrin_isomer2	cis-Cyphenothrin	0.1612319474285985	9
+cis-Cyfluthrin_isomer1	cis-Cyphenothrin	0.06003471256177523	5
+trans-Cyfluthrin_isomer1	cis-Cyphenothrin	0.037738605001364986	8
+cis-Cyfluthrin_isomer2	cis-Cyphenothrin	0.04654290256255628	21
+trans-Cyfluthrin_Isomer2	cis-Cyphenothrin	0.1418605769240884	19
+Benzyl benzoate	cis-Cyphenothrin	0.0012012594463659133	1
+Benzyl cinnamate	cis-Cyphenothrin	0.003516130012951746	3
+Cashmeran	cis-Cyphenothrin	0.00015941070914326225	1
+Celestolide	cis-Cyphenothrin	0.00017063599986238544	1
+Phantolide	cis-Cyphenothrin	0.00014654245796741342	1
+Propham	cis-Cyphenothrin	6.484046542422443e-05	1
+Thiobencarb	cis-Cyphenothrin	0.00831426272062015	2
+Linuron	cis-Cyphenothrin	0.005894779652474159	3
+Pirimicarb	cis-Cyphenothrin	0.007766235984838824	2
+Benalaxyl	cis-Cyphenothrin	0.026516861021745115	12
+Boscalid	cis-Cyphenothrin	0.0013913572512660318	1
+Butafenacil	cis-Cyphenothrin	0.19434102920883606	3
+Myclobutanil	cis-Cyphenothrin	0.004975388470488123	7
+Oxadixyl	cis-Cyphenothrin	0.0006879805530664086	3
+Picoxystrobin	cis-Cyphenothrin	0.26455148779703125	22
+Piperonyl butoxide	cis-Cyphenothrin	0.014761036130368048	13
+Rotenone	cis-Cyphenothrin	0.009579930304603775	15
+Enilconazole	cis-Cyphenothrin	0.013034593035876195	4
+Bupirimate	cis-Cyphenothrin	0.043870912401929245	22
+Buprofezin	cis-Cyphenothrin	0.030159481842583578	21
+Ethofumesate	cis-Cyphenothrin	0.015416116200632587	11
+Fenamidone	cis-Cyphenothrin	0.01577650392972678	12
+Enzacamene	trans-Cyphenothrin	0.0002949822111086648	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Cyphenothrin	0.018363661505585105	2
+Octrizole	trans-Cyphenothrin	0.0047426599322658945	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Cyphenothrin	0.0010920795402287252	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Cyphenothrin	0.0009756754203027302	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Cyphenothrin	0.0002640118788586339	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Cyphenothrin	8.544392729526483e-05	1
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Cyphenothrin	0.00606200745234444	2
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Cyphenothrin	0.006512475262623839	2
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Cyphenothrin	0.006035374080486708	2
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Cyphenothrin	0.006781552085745476	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Cyphenothrin	0.005660245409874705	3
+cis-Resmethrin	trans-Cyphenothrin	0.00012694260044837188	1
+Fenpropathrin	trans-Cyphenothrin	0.0006535144077226008	1
+cis-Cyphenothrin	trans-Cyphenothrin	0.0012608299045181253	2
+trans-Cyphenothrin	trans-Cyphenothrin	1.0	64
+Flucythrinate_isomer1	trans-Cyphenothrin	0.0557121193953328	3
+Flucythrinate_isomer2	trans-Cyphenothrin	0.014910811549143093	3
+trans-Fenvalerate	trans-Cyphenothrin	0.0003395129175547999	1
+Deltamethrin	trans-Cyphenothrin	0.0007113501040634816	2
+Celestolide	trans-Cyphenothrin	9.158409840507357e-05	1
+Piperonyl butoxide	trans-Cyphenothrin	0.00031449444256698297	1
+Terbumeton	trans-Cyphenothrin	0.0015867713448949766	1
+Buprofezin	trans-Cyphenothrin	7.539842266288533e-05	1
+Dicofol	Flucythrinate_isomer1	0.00033474009014240806	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Flucythrinate_isomer1	0.026637744126669815	10
+Octrizole	Flucythrinate_isomer1	0.0006837451922682398	2
+2,4'-Dichlorodiphenyldichloroethane	Flucythrinate_isomer1	0.009997100698453327	1
+cis-Resmethrin	Flucythrinate_isomer1	0.01933731249250912	12
+Bifenthrin	Flucythrinate_isomer1	0.00031481438569604006	1
+Fenpropathrin	Flucythrinate_isomer1	0.11043667930338275	11
+cis-Cyphenothrin	Flucythrinate_isomer1	0.6617885605071027	23
+trans-Cyphenothrin	Flucythrinate_isomer1	0.0557121193953328	3
+Flucythrinate_isomer1	Flucythrinate_isomer1	1.0	72
+Flucythrinate_isomer2	Flucythrinate_isomer1	0.9810510228377824	49
+cis-Fenvalerate	Flucythrinate_isomer1	0.592660719720066	20
+trans-Fenvalerate	Flucythrinate_isomer1	0.6523574498375185	27
+Deltamethrin	Flucythrinate_isomer1	0.03308701937334398	31
+lambda-Cyhalothrin	Flucythrinate_isomer1	0.13340760754117206	25
+Tefluthrin	Flucythrinate_isomer1	0.0241710910044508	7
+Transfluthrin	Flucythrinate_isomer1	0.004943615903291879	7
+cis-Permethrin	Flucythrinate_isomer1	0.0024978144458729077	4
+trans-Permethrin	Flucythrinate_isomer1	0.0031090595154610362	5
+cis-Cypermethrin_isomer1	Flucythrinate_isomer1	0.042597643409970916	6
+trans-Cypermethrin_isomer1	Flucythrinate_isomer1	0.008220027088598324	12
+cis-Cypermethrin_isomer2	Flucythrinate_isomer1	0.10781064334222915	13
+trans-Cypermethrin_isomer2	Flucythrinate_isomer1	0.08718629414540395	9
+cis-Cyfluthrin_isomer1	Flucythrinate_isomer1	0.023287212273563423	9
+trans-Cyfluthrin_isomer1	Flucythrinate_isomer1	0.022576143621404542	12
+cis-Cyfluthrin_isomer2	Flucythrinate_isomer1	0.0702301145006989	20
+trans-Cyfluthrin_Isomer2	Flucythrinate_isomer1	0.024730772499088966	21
+Butafenacil	Flucythrinate_isomer1	0.24346807772853415	3
+Picoxystrobin	Flucythrinate_isomer1	0.0668361325265884	8
+Piperonyl butoxide	Flucythrinate_isomer1	0.0007216679360165856	3
+Rotenone	Flucythrinate_isomer1	0.020071852954268568	15
+Bupirimate	Flucythrinate_isomer1	0.0002998516431823665	1
+Buprofezin	Flucythrinate_isomer1	0.0037686495328358794	1
+Fenamidone	Flucythrinate_isomer1	0.011702041332335697	2
+Indeno[1,2,3-cd]pyrene	Flucythrinate_isomer2	0.0007150042104006115	1
+Dibenzanthracene	Flucythrinate_isomer2	0.0014723466691533118	2
+Dicofol	Flucythrinate_isomer2	0.00020770270238924782	1
+Enzacamene	Flucythrinate_isomer2	0.00018433732221987125	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Flucythrinate_isomer2	0.02620190236946797	11
+Octrizole	Flucythrinate_isomer2	0.0008123097146099013	2
+beta-Hexachlorocyclohexane	Flucythrinate_isomer2	7.630213959219157e-05	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Flucythrinate_isomer2	0.0013600450832016156	3
+Lindane	Flucythrinate_isomer2	0.001704908184992685	3
+delta-Hexachlorocyclohexane	Flucythrinate_isomer2	0.0014648130505463923	3
+epsilon-Hexachlorocyclohexane	Flucythrinate_isomer2	0.0013465264138105293	3
+2,4'-Dichlorodiphenyldichloroethane	Flucythrinate_isomer2	0.00872479484863174	2
+cis-Resmethrin	Flucythrinate_isomer2	0.016410003165109276	10
+Bifenthrin	Flucythrinate_isomer2	0.0003870766685061663	2
+Fenpropathrin	Flucythrinate_isomer2	0.1184176206070061	16
+cis-Cyphenothrin	Flucythrinate_isomer2	0.6955431312579552	21
+trans-Cyphenothrin	Flucythrinate_isomer2	0.014910811549143093	3
+Flucythrinate_isomer1	Flucythrinate_isomer2	0.9810510228377824	49
+Flucythrinate_isomer2	Flucythrinate_isomer2	1.0	61
+cis-Fenvalerate	Flucythrinate_isomer2	0.638036316760614	18
+trans-Fenvalerate	Flucythrinate_isomer2	0.7009297264642049	26
+Deltamethrin	Flucythrinate_isomer2	0.032925344152553805	25
+lambda-Cyhalothrin	Flucythrinate_isomer2	0.13274612077345915	21
+Tefluthrin	Flucythrinate_isomer2	0.021682293564811134	8
+Transfluthrin	Flucythrinate_isomer2	0.00362199294403584	4
+cis-Permethrin	Flucythrinate_isomer2	0.0024712394803702857	4
+trans-Permethrin	Flucythrinate_isomer2	0.0030458023149540895	5
+cis-Cypermethrin_isomer1	Flucythrinate_isomer2	0.043625960559729594	7
+trans-Cypermethrin_isomer1	Flucythrinate_isomer2	0.00601565159617741	7
+cis-Cypermethrin_isomer2	Flucythrinate_isomer2	0.11472571248847398	11
+trans-Cypermethrin_isomer2	Flucythrinate_isomer2	0.09066568205030741	8
+cis-Cyfluthrin_isomer1	Flucythrinate_isomer2	0.022101508648616923	6
+trans-Cyfluthrin_isomer1	Flucythrinate_isomer2	0.02134432263807131	11
+cis-Cyfluthrin_isomer2	Flucythrinate_isomer2	0.07839268097708234	15
+trans-Cyfluthrin_Isomer2	Flucythrinate_isomer2	0.015890973924154436	17
+Celestolide	Flucythrinate_isomer2	0.0005671570008392006	1
+Linuron	Flucythrinate_isomer2	4.73872724487879e-05	1
+Pirimicarb	Flucythrinate_isomer2	0.0015007656184141316	1
+Butafenacil	Flucythrinate_isomer2	0.26532744957046417	3
+Myclobutanil	Flucythrinate_isomer2	0.00011232026097046154	1
+Picoxystrobin	Flucythrinate_isomer2	0.06957046896181288	7
+Piperonyl butoxide	Flucythrinate_isomer2	0.00022616289544982656	1
+Rotenone	Flucythrinate_isomer2	0.008354048288985644	11
+Bupirimate	Flucythrinate_isomer2	0.003377362729258015	5
+Buprofezin	Flucythrinate_isomer2	0.0032430317530297488	1
+Ethofumesate	Flucythrinate_isomer2	0.00048226623966979396	2
+Fenamidone	Flucythrinate_isomer2	0.010479081997924272	3
+Dicofol	cis-Fenvalerate	0.0008562520059980059	2
+Triclosan	cis-Fenvalerate	0.003603187803024439	1
+Drometrizole	cis-Fenvalerate	0.0013351869620320325	1
+Enzacamene	cis-Fenvalerate	0.00014643660574603133	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Fenvalerate	0.018390878431721304	12
+beta-Hexachlorocyclohexane	cis-Fenvalerate	0.011219380185350673	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Fenvalerate	0.025320235608738924	4
+Lindane	cis-Fenvalerate	0.026904346320030578	4
+delta-Hexachlorocyclohexane	cis-Fenvalerate	0.028123076223524942	4
+epsilon-Hexachlorocyclohexane	cis-Fenvalerate	0.02505110663484201	4
+2,4'-Dichlorodiphenyldichloroethane	cis-Fenvalerate	0.0008746426117113223	1
+cis-Prallethrin	cis-Fenvalerate	0.0028634524542547183	2
+trans-Prallethrin	cis-Fenvalerate	0.06566383897851348	6
+cis-Resmethrin	cis-Fenvalerate	0.08837984566205984	18
+cis-Tetramethrin	cis-Fenvalerate	0.006019253181389296	3
+trans-Tetramethrin	cis-Fenvalerate	0.006563146814461963	1
+Bifenthrin	cis-Fenvalerate	0.0008830271621715785	3
+Fenpropathrin	cis-Fenvalerate	0.05114065264875125	13
+cis-Cyphenothrin	cis-Fenvalerate	0.653206398175828	22
+Flucythrinate_isomer1	cis-Fenvalerate	0.592660719720066	20
+Flucythrinate_isomer2	cis-Fenvalerate	0.638036316760614	18
+cis-Fenvalerate	cis-Fenvalerate	1.0	64
+trans-Fenvalerate	cis-Fenvalerate	0.9690042322301687	50
+Deltamethrin	cis-Fenvalerate	0.028816103571521014	21
+lambda-Cyhalothrin	cis-Fenvalerate	0.08806428597638487	17
+Tefluthrin	cis-Fenvalerate	0.015430765834368148	8
+Transfluthrin	cis-Fenvalerate	0.018285533126350298	11
+cis-Permethrin	cis-Fenvalerate	0.04420432859290726	7
+trans-Permethrin	cis-Fenvalerate	0.04737590250465796	9
+cis-Allethrin	cis-Fenvalerate	0.05770880467398058	1
+trans-Allethrin	cis-Fenvalerate	0.06803415359156818	7
+cis-Cypermethrin_isomer1	cis-Fenvalerate	0.030707128086817848	17
+trans-Cypermethrin_isomer1	cis-Fenvalerate	0.07003616609269755	19
+cis-Cypermethrin_isomer2	cis-Fenvalerate	0.0794519542755476	16
+trans-Cypermethrin_isomer2	cis-Fenvalerate	0.06043888357252171	18
+cis-Cyfluthrin_isomer1	cis-Fenvalerate	0.1423146687097737	15
+trans-Cyfluthrin_isomer1	cis-Fenvalerate	0.14988245167749073	19
+cis-Cyfluthrin_isomer2	cis-Fenvalerate	0.038647218794160755	19
+trans-Cyfluthrin_Isomer2	cis-Fenvalerate	0.04981204053756007	22
+Benzyl benzoate	cis-Fenvalerate	0.00017166234292211082	1
+Benzyl cinnamate	cis-Fenvalerate	0.0005468388084258168	1
+Benalaxyl	cis-Fenvalerate	0.0035342381965097524	3
+Boscalid	cis-Fenvalerate	0.0038135491774937006	3
+Butafenacil	cis-Fenvalerate	0.2499134668286549	4
+Myclobutanil	cis-Fenvalerate	0.0013995924047393894	4
+Oxadixyl	cis-Fenvalerate	0.0001129317371718266	1
+Picoxystrobin	cis-Fenvalerate	0.1765027229557705	23
+Piperonyl butoxide	cis-Fenvalerate	0.006300669040355558	4
+Rotenone	cis-Fenvalerate	0.00520922246203024	11
+Enilconazole	cis-Fenvalerate	0.013428740966787181	3
+Bupirimate	cis-Fenvalerate	0.011682496181461832	4
+Buprofezin	cis-Fenvalerate	0.016072999615875296	9
+Ethofumesate	cis-Fenvalerate	0.004238945942819365	3
+Fenamidone	cis-Fenvalerate	0.0026839418346610074	4
+Acenaphthene	trans-Fenvalerate	0.000732066537521828	1
+para-Terphenyl	trans-Fenvalerate	0.0019857986415174156	1
+Indeno[1,2,3-cd]pyrene	trans-Fenvalerate	0.000490111160772897	1
+Dibenzanthracene	trans-Fenvalerate	0.001215448793259116	1
+Dicofol	trans-Fenvalerate	0.0007478203392494404	1
+Triclosan	trans-Fenvalerate	0.0036880343120220442	1
+Enzacamene	trans-Fenvalerate	0.00040916301115583953	2
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Fenvalerate	0.016785122416432506	12
+Octrizole	trans-Fenvalerate	0.0019899517624342796	1
+beta-Hexachlorocyclohexane	trans-Fenvalerate	0.01222545777101955	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Fenvalerate	0.02398164839315808	8
+Lindane	trans-Fenvalerate	0.025569697634223478	8
+delta-Hexachlorocyclohexane	trans-Fenvalerate	0.026871810857826157	8
+epsilon-Hexachlorocyclohexane	trans-Fenvalerate	0.02407078290738126	8
+2,4'-Dichlorodiphenyldichloroethane	trans-Fenvalerate	0.000511003204785571	1
+cis-Prallethrin	trans-Fenvalerate	0.0026881956053931176	3
+trans-Prallethrin	trans-Fenvalerate	0.06427611401493616	6
+cis-Resmethrin	trans-Fenvalerate	0.054584475547085065	21
+cis-Tetramethrin	trans-Fenvalerate	0.006353763609458325	3
+trans-Tetramethrin	trans-Fenvalerate	0.006898403125070447	2
+Bifenthrin	trans-Fenvalerate	0.0014094309411130162	5
+Fenpropathrin	trans-Fenvalerate	0.06276708137845372	18
+cis-Cyphenothrin	trans-Fenvalerate	0.7175976223345718	27
+trans-Cyphenothrin	trans-Fenvalerate	0.0003395129175547999	1
+Flucythrinate_isomer1	trans-Fenvalerate	0.6523574498375185	27
+Flucythrinate_isomer2	trans-Fenvalerate	0.7009297264642049	26
+cis-Fenvalerate	trans-Fenvalerate	0.9690042322301687	50
+trans-Fenvalerate	trans-Fenvalerate	1.0	81
+Deltamethrin	trans-Fenvalerate	0.031108636003518767	26
+lambda-Cyhalothrin	trans-Fenvalerate	0.08593832677163	19
+Tefluthrin	trans-Fenvalerate	0.01272336715555338	8
+Transfluthrin	trans-Fenvalerate	0.016392521176237115	10
+cis-Permethrin	trans-Fenvalerate	0.03567103339116201	8
+trans-Permethrin	trans-Fenvalerate	0.03812680466622751	11
+cis-Allethrin	trans-Fenvalerate	0.03552079185797842	1
+trans-Allethrin	trans-Fenvalerate	0.039276629248889375	7
+cis-Cypermethrin_isomer1	trans-Fenvalerate	0.0352671077034366	21
+trans-Cypermethrin_isomer1	trans-Fenvalerate	0.057771694899970465	22
+cis-Cypermethrin_isomer2	trans-Fenvalerate	0.08880045461147458	20
+trans-Cypermethrin_isomer2	trans-Fenvalerate	0.07204257828034336	23
+cis-Cyfluthrin_isomer1	trans-Fenvalerate	0.13969830887422446	18
+trans-Cyfluthrin_isomer1	trans-Fenvalerate	0.14192622503430288	21
+cis-Cyfluthrin_isomer2	trans-Fenvalerate	0.04742634902104044	26
+trans-Cyfluthrin_Isomer2	trans-Fenvalerate	0.055415214061762946	27
+Benzyl cinnamate	trans-Fenvalerate	0.0015197117715599017	2
+Benzyl salicylate	trans-Fenvalerate	0.0028075014615824003	2
+Cashmeran	trans-Fenvalerate	0.0003636990743944108	2
+Celestolide	trans-Fenvalerate	0.00015240186748111532	1
+Thiobencarb	trans-Fenvalerate	0.0017317865912897655	2
+Linuron	trans-Fenvalerate	0.00017951925867344787	1
+Monolinuron	trans-Fenvalerate	0.0005272180282351812	1
+Benalaxyl	trans-Fenvalerate	0.005929155149840509	5
+Boscalid	trans-Fenvalerate	0.005816920476173457	4
+Butafenacil	trans-Fenvalerate	0.2740635704254977	5
+Myclobutanil	trans-Fenvalerate	0.011462413454438838	5
+Oxadixyl	trans-Fenvalerate	0.0001916805500823575	2
+Picoxystrobin	trans-Fenvalerate	0.1635062005743589	21
+Piperonyl butoxide	trans-Fenvalerate	0.013925684629071214	7
+Terbumeton	trans-Fenvalerate	0.0002802418495033189	1
+Rotenone	trans-Fenvalerate	0.005425816359744786	11
+Enilconazole	trans-Fenvalerate	0.014186049232797069	4
+Acibenzolar-S-methyl	trans-Fenvalerate	0.0006699593041477823	1
+Bupirimate	trans-Fenvalerate	0.01525524249487704	9
+Buprofezin	trans-Fenvalerate	0.017389659432501883	14
+Ethofumesate	trans-Fenvalerate	0.00528990458242641	6
+Fenamidone	trans-Fenvalerate	0.005168753640460431	7
+Phenanthrene	Deltamethrin	0.003951730965826062	2
+Anthracene	Deltamethrin	0.005132154526002422	2
+Fluoranthene	Deltamethrin	0.0033811574839674864	1
+Pyrene	Deltamethrin	0.004382322855806243	1
+para-Terphenyl	Deltamethrin	0.0027485442295685078	2
+Dibenzanthracene	Deltamethrin	0.0010895837860494609	1
+Benzophenone	Deltamethrin	0.0003600841126294406	1
+4-Methylbenzophenone	Deltamethrin	0.0025520855003121528	3
+2,6-Dichloro-4-nitroaniline	Deltamethrin	0.005331660351007394	3
+Triclosan	Deltamethrin	0.0001380009944460649	1
+Drometrizole	Deltamethrin	0.03447945559235171	7
+Enzacamene	Deltamethrin	0.01337018362268018	20
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Deltamethrin	0.01016310208160725	12
+Octrizole	Deltamethrin	0.002306328012651227	4
+1,2,7,9-Tetrachlorodibenzofuran	Deltamethrin	0.004570996780975827	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Deltamethrin	0.0001513219169652497	1
+Mirex	Deltamethrin	0.0001825655691784264	2
+beta-Hexachlorocyclohexane	Deltamethrin	0.016628603576003712	12
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Deltamethrin	0.0048544959061241275	6
+Lindane	Deltamethrin	0.006505484906529363	6
+delta-Hexachlorocyclohexane	Deltamethrin	0.005265663111740636	5
+epsilon-Hexachlorocyclohexane	Deltamethrin	0.005120517196930487	5
+2,4'-Dichlorodiphenyldichloroethylene	Deltamethrin	0.00034112016503242727	1
+2,4'-Dichlorodiphenyldichloroethane	Deltamethrin	0.005674644393234361	7
+2,4'-Dichlorodiphenyltrichloroethane	Deltamethrin	0.001979293516512584	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Deltamethrin	0.004605410781653957	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Deltamethrin	0.0012048260401045514	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Deltamethrin	8.349157706217078e-05	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Deltamethrin	8.325699611055228e-05	1
+cis-Prallethrin	Deltamethrin	0.0003469873587660923	2
+trans-Prallethrin	Deltamethrin	0.014164960396881358	10
+cis-Resmethrin	Deltamethrin	0.028216886753918702	18
+cis-Tetramethrin	Deltamethrin	0.0019499252455404377	3
+trans-Tetramethrin	Deltamethrin	0.00038318090344144557	1
+Bifenthrin	Deltamethrin	0.01927271812051864	2
+Fenpropathrin	Deltamethrin	0.015589405045347693	18
+cis-Cyphenothrin	Deltamethrin	0.06876939195521503	26
+trans-Cyphenothrin	Deltamethrin	0.0007113501040634816	2
+Flucythrinate_isomer1	Deltamethrin	0.03308701937334398	31
+Flucythrinate_isomer2	Deltamethrin	0.032925344152553805	25
+cis-Fenvalerate	Deltamethrin	0.028816103571521014	21
+trans-Fenvalerate	Deltamethrin	0.031108636003518767	26
+Deltamethrin	Deltamethrin	1.0	143
+Chlorpyrifos oxon	Deltamethrin	0.0003357838342305887	3
+lambda-Cyhalothrin	Deltamethrin	0.313086817070396	18
+Tefluthrin	Deltamethrin	0.019019463297187296	10
+Transfluthrin	Deltamethrin	0.0036645466954395352	9
+cis-Permethrin	Deltamethrin	0.006287013227479103	5
+trans-Permethrin	Deltamethrin	0.007274112225216022	7
+cis-Allethrin	Deltamethrin	0.0029783434185423284	2
+trans-Allethrin	Deltamethrin	0.019362675459160216	8
+cis-Cypermethrin_isomer1	Deltamethrin	0.012856939798412358	19
+trans-Cypermethrin_isomer1	Deltamethrin	0.0171900866221837	16
+cis-Cypermethrin_isomer2	Deltamethrin	0.015371353151694099	29
+trans-Cypermethrin_isomer2	Deltamethrin	0.12804917078465342	37
+cis-Cyfluthrin_isomer1	Deltamethrin	0.0441204367336613	15
+trans-Cyfluthrin_isomer1	Deltamethrin	0.06082050281256534	19
+cis-Cyfluthrin_isomer2	Deltamethrin	0.06540034799529876	34
+trans-Cyfluthrin_Isomer2	Deltamethrin	0.0682798425494421	40
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Deltamethrin	0.0017413718567963015	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Deltamethrin	0.0009451531538015123	4
+Estragole	Deltamethrin	0.005216282156917273	5
+Benzyl benzoate	Deltamethrin	0.001069844020423667	2
+Benzyl cinnamate	Deltamethrin	0.018469199403906057	10
+Camphor	Deltamethrin	0.0153515043886044	6
+Eucalyptol	Deltamethrin	0.014221867458701727	7
+Coumarin	Deltamethrin	0.004799617494424538	2
+Limonene	Deltamethrin	0.009074319228753784	4
+Isomethyl-alpha-ionone	Deltamethrin	0.0007616611896011901	3
+delta-Iraldeine	Deltamethrin	0.02949764859549533	6
+Safrole	Deltamethrin	0.01709955440089592	7
+Cashmeran	Deltamethrin	0.008786572006104356	11
+Celestolide	Deltamethrin	0.007447455119252671	9
+Phantolide	Deltamethrin	0.012118181607899015	10
+Propham	Deltamethrin	0.006779689502563448	7
+Propoxur	Deltamethrin	0.003573020494907154	2
+Thiobencarb	Deltamethrin	0.012005687845590425	2
+Isoprocarb	Deltamethrin	0.0009583247464189829	2
+Linuron	Deltamethrin	0.010013938181820756	11
+Metobromuron	Deltamethrin	0.013755744055382055	7
+Monolinuron	Deltamethrin	0.009810422644112467	6
+Pirimicarb	Deltamethrin	0.002291105965288626	2
+Benalaxyl	Deltamethrin	0.009467909343296024	8
+Benzoximate	Deltamethrin	0.006255003890685787	6
+Boscalid	Deltamethrin	0.016337846071632148	3
+Butafenacil	Deltamethrin	0.02388523473476229	6
+Myclobutanil	Deltamethrin	0.0063816659200735485	9
+Oxadixyl	Deltamethrin	0.012805021795001235	8
+Picoxystrobin	Deltamethrin	0.0946136066052509	17
+Piperonyl butoxide	Deltamethrin	0.01774509583980739	10
+Terbumeton	Deltamethrin	0.004071249913410797	5
+Rotenone	Deltamethrin	0.04373942531162456	17
+Enilconazole	Deltamethrin	0.0018257487067111931	6
+Bupirimate	Deltamethrin	0.016223236536714012	11
+Buprofezin	Deltamethrin	0.05006851646920116	21
+Carboxin	Deltamethrin	0.011437232049976065	4
+Ethofumesate	Deltamethrin	0.0016532132300030049	3
+Fenamidone	Deltamethrin	0.02538556396055245	8
+Perylene	Chlorpyrifos oxon	0.036296460167888005	9
+Phenanthrene	Chlorpyrifos oxon	0.025018614032055155	4
+Anthracene	Chlorpyrifos oxon	0.024398037526565143	4
+Acenaphthene	Chlorpyrifos oxon	0.0021352510277672064	3
+Fluoranthene	Chlorpyrifos oxon	0.015535205818015926	5
+Pyrene	Chlorpyrifos oxon	0.01375303599433952	3
+para-Terphenyl	Chlorpyrifos oxon	0.027410947758811054	4
+Benzo[b]naphtho[2,1-d]thiophene	Chlorpyrifos oxon	0.017632105209320896	5
+2,3-Benzofluorene	Chlorpyrifos oxon	0.006625011650265699	4
+Benzofluoranthene	Chlorpyrifos oxon	0.06488601221117452	7
+Benzo(k)fluoranthene	Chlorpyrifos oxon	0.04989236400610467	8
+Indeno[1,2,3-cd]pyrene	Chlorpyrifos oxon	0.06634704680635377	5
+Dibenzanthracene	Chlorpyrifos oxon	0.0713989546947695	5
+Benzophenone	Chlorpyrifos oxon	0.01975346948952687	9
+4-Methylbenzophenone	Chlorpyrifos oxon	0.007802243044932812	6
+2,4,6-Tribromophenol	Chlorpyrifos oxon	0.02222980411740443	9
+2,6-Dichloro-4-nitroaniline	Chlorpyrifos oxon	0.17119253502039386	17
+1-Methylphenanthrene	Chlorpyrifos oxon	0.005389582597670585	6
+Triclosan	Chlorpyrifos oxon	0.09896754687631505	25
+Drometrizole	Chlorpyrifos oxon	0.010908648661490668	9
+Enzacamene	Chlorpyrifos oxon	0.11786563620590947	24
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Chlorpyrifos oxon	7.161414452677885e-05	1
+1,2,7,9-Tetrachlorodibenzofuran	Chlorpyrifos oxon	0.02820729958192091	12
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Chlorpyrifos oxon	0.26509697262325516	17
+2,4,6-Trichlorobiphenyl	Chlorpyrifos oxon	0.03346113791954634	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Chlorpyrifos oxon	0.20254587778575542	18
+Mirex	Chlorpyrifos oxon	0.0002484508713559025	2
+beta-Hexachlorocyclohexane	Chlorpyrifos oxon	0.007015829340915285	16
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Chlorpyrifos oxon	0.005954923602108111	4
+Lindane	Chlorpyrifos oxon	0.006504296068661834	5
+delta-Hexachlorocyclohexane	Chlorpyrifos oxon	0.005602693478239058	5
+epsilon-Hexachlorocyclohexane	Chlorpyrifos oxon	0.007118425425344728	4
+Pentachlorobenzene	Chlorpyrifos oxon	0.05604732320175966	9
+Hexachlorobenzene	Chlorpyrifos oxon	0.12830417634702623	11
+2,4'-Dichlorodiphenyldichloroethylene	Chlorpyrifos oxon	0.05808919510694962	14
+2,4'-Dichlorodiphenyldichloroethane	Chlorpyrifos oxon	0.5874175823262535	18
+2,4'-Dichlorodiphenyltrichloroethane	Chlorpyrifos oxon	0.01771655663025161	12
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Chlorpyrifos oxon	0.07075307851934969	10
+2,4,4'-Trichlorobiphenyl	Chlorpyrifos oxon	0.023716098969376417	9
+2,2',4,5,5'-Pentachlorobiphenyl	Chlorpyrifos oxon	0.12388304622720514	17
+2,3',4,4',5-Pentachlorobiphenyl	Chlorpyrifos oxon	0.11632204710563963	12
+2,2',3,4,4',5'-Hexachlorobiphenyl	Chlorpyrifos oxon	0.18225408363940324	18
+2,2',4,4',5,5'-Hexachlorobiphenyl	Chlorpyrifos oxon	0.10394902139677997	20
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Chlorpyrifos oxon	0.2596229178762735	23
+2,2',5,5'-Tetrachlorobiphenyl	Chlorpyrifos oxon	0.05470919403084141	15
+2,3',4,6-Tetrachlorobiphenyl	Chlorpyrifos oxon	0.05782798242454511	12
+2,3',5',6-Tetrachlorobiphenyl	Chlorpyrifos oxon	0.05680709769080897	9
+2,2',3,4',5-Pentachlorobiphenyl	Chlorpyrifos oxon	0.11967064297727308	19
+2,3,3',4,5-Pentachlorobiphenyl	Chlorpyrifos oxon	0.12154001674811421	12
+3,3',4,5,5'-Pentachlorobiphenyl	Chlorpyrifos oxon	0.12500759429999075	11
+2,3',4,4',5',6-Hexachlorobiphenyl	Chlorpyrifos oxon	0.20371500539275347	17
+2,3,3',4,5,6-Hexachlorobiphenyl	Chlorpyrifos oxon	0.20333086657182933	24
+2,3,3',4',5',6-Hexachlorobiphenyl	Chlorpyrifos oxon	0.20235003448562544	18
+2,3,3',4',5,6-Hexachlorobiphenyl	Chlorpyrifos oxon	0.188218892856505	11
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Chlorpyrifos oxon	0.28778543803739703	20
+cis-Prallethrin	Chlorpyrifos oxon	0.03286218075488606	11
+trans-Prallethrin	Chlorpyrifos oxon	0.010317662859512727	9
+cis-Resmethrin	Chlorpyrifos oxon	0.00011286789432447365	1
+trans-Resmethrin	Chlorpyrifos oxon	0.15765608008733442	13
+cis-Tetramethrin	Chlorpyrifos oxon	0.007193791391804408	12
+trans-Tetramethrin	Chlorpyrifos oxon	0.001503125640889427	3
+Bifenthrin	Chlorpyrifos oxon	0.021871928488297377	6
+Fenpropathrin	Chlorpyrifos oxon	0.00703764264097545	4
+cis-Phenothrin	Chlorpyrifos oxon	0.005746880244978885	8
+trans-Phenothrin	Chlorpyrifos oxon	0.0027990834585323067	9
+Deltamethrin	Chlorpyrifos oxon	0.0003357838342305887	3
+Chlorpyrifos oxon	Chlorpyrifos oxon	1.0	93
+lambda-Cyhalothrin	Chlorpyrifos oxon	0.0004566482978041093	1
+Transfluthrin	Chlorpyrifos oxon	0.03657431304347759	12
+cis-Permethrin	Chlorpyrifos oxon	0.014957258045055497	5
+trans-Permethrin	Chlorpyrifos oxon	0.015854270727641312	5
+cis-Allethrin	Chlorpyrifos oxon	0.012934593154034574	9
+trans-Allethrin	Chlorpyrifos oxon	0.03225938899987587	8
+cis-Cypermethrin_isomer1	Chlorpyrifos oxon	0.011496384697037084	5
+trans-Cypermethrin_isomer1	Chlorpyrifos oxon	0.004557880718896174	5
+cis-Cypermethrin_isomer2	Chlorpyrifos oxon	0.004089053689267867	4
+trans-Cypermethrin_isomer2	Chlorpyrifos oxon	0.012906242567647698	11
+cis-Cyfluthrin_isomer1	Chlorpyrifos oxon	0.011629610714520995	9
+trans-Cyfluthrin_isomer1	Chlorpyrifos oxon	0.009743807584707484	8
+cis-Cyfluthrin_isomer2	Chlorpyrifos oxon	0.0018028522795599583	3
+trans-Cyfluthrin_Isomer2	Chlorpyrifos oxon	0.003169787452203965	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Chlorpyrifos oxon	0.037133687686658895	19
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Chlorpyrifos oxon	0.05589526538908995	23
+Estragole	Chlorpyrifos oxon	0.004333579390288365	4
+Benzyl benzoate	Chlorpyrifos oxon	0.07526734055001803	5
+Benzyl cinnamate	Chlorpyrifos oxon	0.06437236176125198	8
+Benzyl salicylate	Chlorpyrifos oxon	0.14227278000514534	4
+Camphor	Chlorpyrifos oxon	0.0004039377913455153	1
+Eucalyptol	Chlorpyrifos oxon	0.008247101229764383	6
+Coumarin	Chlorpyrifos oxon	0.06541442622614758	2
+Limonene	Chlorpyrifos oxon	0.003479059660109711	3
+Isomethyl-alpha-ionone	Chlorpyrifos oxon	0.0148367694599426	5
+delta-Iraldeine	Chlorpyrifos oxon	0.007017578463332564	8
+Safrole	Chlorpyrifos oxon	0.029070430108926185	7
+Cashmeran	Chlorpyrifos oxon	0.02293794452773258	10
+Celestolide	Chlorpyrifos oxon	0.0010871364358418685	2
+Phantolide	Chlorpyrifos oxon	0.0037892505691323403	3
+Iprovalicarb isomer 2	Chlorpyrifos oxon	0.01254572558614548	10
+Propham	Chlorpyrifos oxon	0.000329847513247497	1
+Propoxur	Chlorpyrifos oxon	0.0075404534259823465	2
+Thiobencarb	Chlorpyrifos oxon	0.010431870574067487	8
+Isoprocarb	Chlorpyrifos oxon	0.004644072106743668	1
+Linuron	Chlorpyrifos oxon	0.055048620907352346	30
+Metobromuron	Chlorpyrifos oxon	0.017035326005392013	13
+Monolinuron	Chlorpyrifos oxon	0.049283177272492276	17
+Pirimicarb	Chlorpyrifos oxon	0.0032029926833771704	3
+Benzoximate	Chlorpyrifos oxon	0.010651614574046574	5
+Boscalid	Chlorpyrifos oxon	0.02420509319982581	16
+Butafenacil	Chlorpyrifos oxon	0.0014028898238185345	1
+Myclobutanil	Chlorpyrifos oxon	0.23681987237782184	21
+Oxadixyl	Chlorpyrifos oxon	0.024327751094230042	15
+Picoxystrobin	Chlorpyrifos oxon	0.1154395707974471	6
+Terbumeton	Chlorpyrifos oxon	0.006693782390905344	5
+Rotenone	Chlorpyrifos oxon	0.007071217122739253	2
+Enilconazole	Chlorpyrifos oxon	0.02762920084145792	14
+Acibenzolar-S-methyl	Chlorpyrifos oxon	0.007100956019166842	5
+Bupirimate	Chlorpyrifos oxon	0.02578655696790902	6
+Buprofezin	Chlorpyrifos oxon	0.010673281166499902	6
+Carboxin	Chlorpyrifos oxon	0.0007804316819836678	3
+Ethofumesate	Chlorpyrifos oxon	0.03008805733732632	10
+Fenamidone	Chlorpyrifos oxon	0.008017165415374613	6
+Enzacamene	lambda-Cyhalothrin	0.0006780390862420291	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	lambda-Cyhalothrin	0.01905890414395151	9
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	lambda-Cyhalothrin	0.001119830000304321	1
+Lindane	lambda-Cyhalothrin	0.0011885006451296943	1
+delta-Hexachlorocyclohexane	lambda-Cyhalothrin	0.0010786528627195564	1
+epsilon-Hexachlorocyclohexane	lambda-Cyhalothrin	0.0013710973922912981	1
+2,4'-Dichlorodiphenyldichloroethane	lambda-Cyhalothrin	0.0006839664947076233	1
+cis-Prallethrin	lambda-Cyhalothrin	0.000234838316982406	1
+cis-Resmethrin	lambda-Cyhalothrin	0.024189360640673858	7
+cis-Tetramethrin	lambda-Cyhalothrin	0.003780384292726587	1
+trans-Tetramethrin	lambda-Cyhalothrin	0.004308959844709	1
+Bifenthrin	lambda-Cyhalothrin	0.0018080621871534247	1
+Fenpropathrin	lambda-Cyhalothrin	0.0934730474240549	9
+cis-Phenothrin	lambda-Cyhalothrin	0.04742246219179425	3
+trans-Phenothrin	lambda-Cyhalothrin	0.031800257479710194	2
+cis-Cyphenothrin	lambda-Cyhalothrin	0.19051568860204018	13
+Flucythrinate_isomer1	lambda-Cyhalothrin	0.13340760754117206	25
+Flucythrinate_isomer2	lambda-Cyhalothrin	0.13274612077345915	21
+cis-Fenvalerate	lambda-Cyhalothrin	0.08806428597638487	17
+trans-Fenvalerate	lambda-Cyhalothrin	0.08593832677163	19
+Deltamethrin	lambda-Cyhalothrin	0.313086817070396	18
+Chlorpyrifos oxon	lambda-Cyhalothrin	0.0004566482978041093	1
+lambda-Cyhalothrin	lambda-Cyhalothrin	1.0	41
+Tefluthrin	lambda-Cyhalothrin	0.010727495036416923	6
+Transfluthrin	lambda-Cyhalothrin	0.001433023169742603	3
+cis-Permethrin	lambda-Cyhalothrin	0.0023757944626587647	3
+trans-Permethrin	lambda-Cyhalothrin	0.0019068330152279861	4
+cis-Allethrin	lambda-Cyhalothrin	0.00021988895598564555	1
+trans-Allethrin	lambda-Cyhalothrin	0.0026324888562874165	1
+cis-Cypermethrin_isomer1	lambda-Cyhalothrin	0.10321880963883408	17
+trans-Cypermethrin_isomer1	lambda-Cyhalothrin	0.0224430172940762	8
+cis-Cypermethrin_isomer2	lambda-Cyhalothrin	0.14774220773952265	17
+trans-Cypermethrin_isomer2	lambda-Cyhalothrin	0.2100465310793288	19
+cis-Cyfluthrin_isomer1	lambda-Cyhalothrin	0.02640287288114007	13
+trans-Cyfluthrin_isomer1	lambda-Cyhalothrin	0.06147440478875652	16
+cis-Cyfluthrin_isomer2	lambda-Cyhalothrin	0.30370605881410573	18
+trans-Cyfluthrin_Isomer2	lambda-Cyhalothrin	0.020044489469728224	16
+Benzyl benzoate	lambda-Cyhalothrin	0.0029132334992115214	1
+Benzyl cinnamate	lambda-Cyhalothrin	0.0038395227862731626	1
+Benzoximate	lambda-Cyhalothrin	0.010623947333627712	2
+Boscalid	lambda-Cyhalothrin	0.0010983227355045692	1
+Butafenacil	lambda-Cyhalothrin	0.0029481799847099815	1
+Myclobutanil	lambda-Cyhalothrin	0.0004914029172050592	1
+Picoxystrobin	lambda-Cyhalothrin	0.059353397357156217	8
+Rotenone	lambda-Cyhalothrin	0.0205485544517686	8
+Enilconazole	lambda-Cyhalothrin	0.0011268249628564931	1
+Bupirimate	lambda-Cyhalothrin	0.0002407900761955769	1
+Fenamidone	lambda-Cyhalothrin	0.004129170239233964	2
+Triclosan	Tefluthrin	0.01868576227399019	2
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Tefluthrin	0.009996365318416476	7
+Octrizole	Tefluthrin	0.0019252706264926349	3
+beta-Hexachlorocyclohexane	Tefluthrin	0.019451558854560687	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Tefluthrin	0.04001350558436775	4
+Lindane	Tefluthrin	0.050036253893782516	5
+delta-Hexachlorocyclohexane	Tefluthrin	0.03949130187180253	4
+epsilon-Hexachlorocyclohexane	Tefluthrin	0.04534968552365445	5
+2,4'-Dichlorodiphenyldichloroethane	Tefluthrin	0.0018819838549084514	2
+cis-Prallethrin	Tefluthrin	0.0015368278642350036	3
+trans-Prallethrin	Tefluthrin	0.08643066111742982	7
+cis-Resmethrin	Tefluthrin	0.01021825246601301	10
+cis-Tetramethrin	Tefluthrin	0.030500594766440865	5
+trans-Tetramethrin	Tefluthrin	0.005097405542985425	3
+Bifenthrin	Tefluthrin	0.00019867715319198104	1
+Fenpropathrin	Tefluthrin	0.007261692485905319	10
+cis-Cyphenothrin	Tefluthrin	0.05057427001524896	11
+Flucythrinate_isomer1	Tefluthrin	0.0241710910044508	7
+Flucythrinate_isomer2	Tefluthrin	0.021682293564811134	8
+cis-Fenvalerate	Tefluthrin	0.015430765834368148	8
+trans-Fenvalerate	Tefluthrin	0.01272336715555338	8
+Deltamethrin	Tefluthrin	0.019019463297187296	10
+lambda-Cyhalothrin	Tefluthrin	0.010727495036416923	6
+Tefluthrin	Tefluthrin	1.0	26
+Transfluthrin	Tefluthrin	0.0015250146498229395	3
+cis-Permethrin	Tefluthrin	0.041588792442491654	6
+trans-Permethrin	Tefluthrin	0.056161642754271275	7
+cis-Allethrin	Tefluthrin	0.0002731785038054466	1
+trans-Allethrin	Tefluthrin	0.18198836481137698	8
+cis-Cypermethrin_isomer1	Tefluthrin	0.053123767330243564	9
+trans-Cypermethrin_isomer1	Tefluthrin	0.012251604851816655	6
+cis-Cypermethrin_isomer2	Tefluthrin	0.042331494777083374	10
+trans-Cypermethrin_isomer2	Tefluthrin	0.018451258693572368	9
+cis-Cyfluthrin_isomer1	Tefluthrin	0.011689294939302715	9
+trans-Cyfluthrin_isomer1	Tefluthrin	0.027491336761631947	14
+cis-Cyfluthrin_isomer2	Tefluthrin	0.019241124849666592	8
+trans-Cyfluthrin_Isomer2	Tefluthrin	0.05138087988859834	12
+Thiobencarb	Tefluthrin	0.007824477872099158	2
+Metobromuron	Tefluthrin	0.0006903341955050081	1
+Benalaxyl	Tefluthrin	0.003734436018720288	6
+Benzoximate	Tefluthrin	0.0002165030836590117	1
+Boscalid	Tefluthrin	0.00022425260060616122	2
+Butafenacil	Tefluthrin	0.003248673231597303	1
+Myclobutanil	Tefluthrin	0.08304184131521132	4
+Oxadixyl	Tefluthrin	0.009256228764140203	2
+Picoxystrobin	Tefluthrin	0.1169593139707502	10
+Piperonyl butoxide	Tefluthrin	0.005394406091754931	5
+Rotenone	Tefluthrin	0.00892206872283739	9
+Enilconazole	Tefluthrin	0.0016549075596600327	3
+Bupirimate	Tefluthrin	0.026685635926931756	4
+Buprofezin	Tefluthrin	0.06369714605750054	8
+Ethofumesate	Tefluthrin	0.010162821087072343	4
+Fenamidone	Tefluthrin	0.048329475132303006	9
+Perylene	Transfluthrin	0.018431113763733808	3
+Phenanthrene	Transfluthrin	0.018837077981215172	3
+Anthracene	Transfluthrin	0.01871176031725236	3
+Acenaphthene	Transfluthrin	0.028718425079773246	3
+Fluoranthene	Transfluthrin	0.025581676719200613	3
+Pyrene	Transfluthrin	0.02612490271387808	3
+para-Terphenyl	Transfluthrin	0.031368416094261026	3
+Benzo[b]naphtho[2,1-d]thiophene	Transfluthrin	0.020137692346020197	4
+2,3-Benzofluorene	Transfluthrin	0.03440939260097592	3
+Benzofluoranthene	Transfluthrin	0.014718560473117825	2
+Benzo(k)fluoranthene	Transfluthrin	0.018002716888237114	3
+Indeno[1,2,3-cd]pyrene	Transfluthrin	0.017589466398759964	3
+Dibenzanthracene	Transfluthrin	0.01678010561985669	3
+Benzophenone	Transfluthrin	0.009338571415306751	2
+4-Methylbenzophenone	Transfluthrin	0.000933355578042268	2
+1-Methylphenanthrene	Transfluthrin	0.04765999796249942	3
+Triclosan	Transfluthrin	0.039352490944969946	10
+Drometrizole	Transfluthrin	0.008756382643367215	5
+Enzacamene	Transfluthrin	0.04937794245441153	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Transfluthrin	0.0013073670109344758	4
+1,2,7,9-Tetrachlorodibenzofuran	Transfluthrin	0.0007037332415435887	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Transfluthrin	0.0024112741019910117	1
+2,4,6-Trichlorobiphenyl	Transfluthrin	0.0005379609685707929	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Transfluthrin	0.000468178872454746	1
+beta-Hexachlorocyclohexane	Transfluthrin	0.02152324160337226	9
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Transfluthrin	0.0020730588625634057	6
+Lindane	Transfluthrin	0.00238979574041193	6
+delta-Hexachlorocyclohexane	Transfluthrin	0.00289795113645829	7
+epsilon-Hexachlorocyclohexane	Transfluthrin	0.0019962854779939595	5
+Pentachlorobenzene	Transfluthrin	0.012769330657808985	3
+Hexachlorobenzene	Transfluthrin	0.0048509542848665065	2
+2,4'-Dichlorodiphenyldichloroethylene	Transfluthrin	0.030450027928873028	6
+2,4'-Dichlorodiphenyldichloroethane	Transfluthrin	0.0024086499995219033	5
+2,4'-Dichlorodiphenyltrichloroethane	Transfluthrin	0.012884373028243133	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Transfluthrin	0.0006190041130333815	1
+2,4,4'-Trichlorobiphenyl	Transfluthrin	0.0002850580399213345	1
+2,2',4,5,5'-Pentachlorobiphenyl	Transfluthrin	0.0011612731172971284	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Transfluthrin	0.0011386881532267864	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Transfluthrin	0.0034393875528529873	5
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Transfluthrin	0.0014869043062233005	1
+2,2',5,5'-Tetrachlorobiphenyl	Transfluthrin	0.0010779182776093825	2
+2,3',4,6-Tetrachlorobiphenyl	Transfluthrin	0.0004303973461900819	2
+2,3',5',6-Tetrachlorobiphenyl	Transfluthrin	0.00037585713422570054	1
+2,2',3,4',5-Pentachlorobiphenyl	Transfluthrin	0.0016007921735569735	2
+2,3',4,4',5',6-Hexachlorobiphenyl	Transfluthrin	0.0004879252618082492	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Transfluthrin	0.0003167665699966116	1
+2,3,3',4',5',6-Hexachlorobiphenyl	Transfluthrin	0.0005337690124505558	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Transfluthrin	0.000113973513497417	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Transfluthrin	0.0004763610868651247	1
+cis-Prallethrin	Transfluthrin	0.039346964365414246	8
+trans-Prallethrin	Transfluthrin	0.07469520884073658	9
+cis-Resmethrin	Transfluthrin	0.08931944275356023	20
+trans-Resmethrin	Transfluthrin	0.018864203603068702	5
+cis-Tetramethrin	Transfluthrin	0.01931456542346493	7
+trans-Tetramethrin	Transfluthrin	0.019413538985502413	4
+Bifenthrin	Transfluthrin	0.10385651335329095	7
+Fenpropathrin	Transfluthrin	0.009681270623150719	12
+cis-Phenothrin	Transfluthrin	0.000503295728401392	1
+trans-Phenothrin	Transfluthrin	0.0004977225909238628	1
+cis-Cyphenothrin	Transfluthrin	0.015603614855893427	9
+Flucythrinate_isomer1	Transfluthrin	0.004943615903291879	7
+Flucythrinate_isomer2	Transfluthrin	0.00362199294403584	4
+cis-Fenvalerate	Transfluthrin	0.018285533126350298	11
+trans-Fenvalerate	Transfluthrin	0.016392521176237115	10
+Deltamethrin	Transfluthrin	0.0036645466954395352	9
+Chlorpyrifos oxon	Transfluthrin	0.03657431304347759	12
+lambda-Cyhalothrin	Transfluthrin	0.001433023169742603	3
+Tefluthrin	Transfluthrin	0.0015250146498229395	3
+Transfluthrin	Transfluthrin	1.0	55
+cis-Permethrin	Transfluthrin	0.03394340580409532	9
+trans-Permethrin	Transfluthrin	0.03807562552386917	10
+cis-Allethrin	Transfluthrin	0.006053499979384882	5
+trans-Allethrin	Transfluthrin	0.019982618404632533	8
+cis-Cypermethrin_isomer1	Transfluthrin	0.013185905439126686	10
+trans-Cypermethrin_isomer1	Transfluthrin	0.07985961728851523	13
+cis-Cypermethrin_isomer2	Transfluthrin	0.01943503339546452	10
+trans-Cypermethrin_isomer2	Transfluthrin	0.04241180928718443	16
+cis-Cyfluthrin_isomer1	Transfluthrin	0.11410822796892452	11
+trans-Cyfluthrin_isomer1	Transfluthrin	0.16729011059104631	13
+cis-Cyfluthrin_isomer2	Transfluthrin	0.021328391914682606	11
+trans-Cyfluthrin_Isomer2	Transfluthrin	0.01609180399012622	12
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Transfluthrin	0.005331692580455591	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Transfluthrin	0.010473476564025088	4
+Estragole	Transfluthrin	0.019568910415366937	3
+Benzyl benzoate	Transfluthrin	0.002556639285106625	1
+Benzyl cinnamate	Transfluthrin	0.012200370493712554	4
+Benzyl salicylate	Transfluthrin	0.00023780333158582027	1
+Camphor	Transfluthrin	0.00013219397253318155	1
+Eucalyptol	Transfluthrin	0.00039800881978734504	1
+Limonene	Transfluthrin	0.007171306622310918	2
+Safrole	Transfluthrin	0.011627837296948234	3
+Cashmeran	Transfluthrin	0.0005880857448402635	2
+Phantolide	Transfluthrin	0.00033761044008898713	2
+Iprovalicarb isomer 2	Transfluthrin	0.005300165406078345	5
+Thiobencarb	Transfluthrin	0.010193428090700554	2
+Linuron	Transfluthrin	0.04630044361999903	9
+Metobromuron	Transfluthrin	0.0004206991830030622	2
+Monolinuron	Transfluthrin	0.0008079311628893203	1
+Pirimicarb	Transfluthrin	0.0004141659971184457	1
+Benalaxyl	Transfluthrin	0.012578604487485058	3
+Benzoximate	Transfluthrin	0.0322060175440023	6
+Boscalid	Transfluthrin	0.11097198524493683	6
+Myclobutanil	Transfluthrin	0.021731949154406873	12
+Oxadixyl	Transfluthrin	0.11826660204524385	12
+Picoxystrobin	Transfluthrin	0.022836706813010806	14
+Piperonyl butoxide	Transfluthrin	0.007380588632258457	6
+Terbumeton	Transfluthrin	0.00010403680575729749	1
+Rotenone	Transfluthrin	0.025481737291677964	16
+Enilconazole	Transfluthrin	0.016188150560685354	11
+Bupirimate	Transfluthrin	0.008057382363051523	8
+Buprofezin	Transfluthrin	0.024630112919304975	14
+Carboxin	Transfluthrin	0.00033142364683485083	2
+Ethofumesate	Transfluthrin	0.029157306058932218	12
+Fenamidone	Transfluthrin	0.00434534268029665	5
+Triclosan	cis-Permethrin	0.008639681889357124	6
+Drometrizole	cis-Permethrin	0.001100478925201056	1
+Enzacamene	cis-Permethrin	0.0002526167519650016	2
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Permethrin	0.0025584804069626803	2
+1,2,7,9-Tetrachlorodibenzofuran	cis-Permethrin	0.0037106140284662898	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Permethrin	0.0026606417247348408	2
+2,4,6-Trichlorobiphenyl	cis-Permethrin	0.0006552491986347985	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	cis-Permethrin	0.004826323709637297	2
+beta-Hexachlorocyclohexane	cis-Permethrin	0.0030068369114511937	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Permethrin	0.013362860676791289	6
+Lindane	cis-Permethrin	0.015980568901767033	7
+delta-Hexachlorocyclohexane	cis-Permethrin	0.01689428588670604	8
+epsilon-Hexachlorocyclohexane	cis-Permethrin	0.015805886993887415	7
+2,4'-Dichlorodiphenyldichloroethylene	cis-Permethrin	0.01610112605493746	6
+2,4'-Dichlorodiphenyldichloroethane	cis-Permethrin	9.106590821866517e-05	1
+2,4'-Dichlorodiphenyltrichloroethane	cis-Permethrin	0.0029789149816931994	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Permethrin	0.016873737479565134	4
+2,4,4'-Trichlorobiphenyl	cis-Permethrin	0.000892922800605313	2
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Permethrin	0.009324481778226652	1
+2,3',4,4',5-Pentachlorobiphenyl	cis-Permethrin	0.0027725494849998554	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Permethrin	0.0001943232454233891	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Permethrin	0.0007810244598898537	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Permethrin	0.0018447127680138705	2
+2,2',5,5'-Tetrachlorobiphenyl	cis-Permethrin	0.04160498706143725	4
+2,3',4,6-Tetrachlorobiphenyl	cis-Permethrin	0.05007966410072825	3
+2,3',5',6-Tetrachlorobiphenyl	cis-Permethrin	0.04844290287391145	3
+2,2',3,4',5-Pentachlorobiphenyl	cis-Permethrin	0.00997073631221497	2
+2,3,3',4,5-Pentachlorobiphenyl	cis-Permethrin	0.019153223008371457	2
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Permethrin	0.00248137063936272	1
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Permethrin	0.008921342968978641	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Permethrin	0.0023032063624700873	2
+cis-Prallethrin	cis-Permethrin	0.08156055344323465	10
+trans-Prallethrin	cis-Permethrin	0.10884442362930746	12
+cis-Resmethrin	cis-Permethrin	0.042409228421963124	4
+trans-Resmethrin	cis-Permethrin	0.014078264798861985	11
+cis-Tetramethrin	cis-Permethrin	0.12388161337898185	12
+trans-Tetramethrin	cis-Permethrin	0.1727833846046423	13
+Bifenthrin	cis-Permethrin	0.002235209438517411	1
+Fenpropathrin	cis-Permethrin	0.005779361854300417	5
+cis-Phenothrin	cis-Permethrin	0.14822284722327347	4
+trans-Phenothrin	cis-Permethrin	0.14030880015086383	5
+cis-Cyphenothrin	cis-Permethrin	0.0011836017872965587	3
+Flucythrinate_isomer1	cis-Permethrin	0.0024978144458729077	4
+Flucythrinate_isomer2	cis-Permethrin	0.0024712394803702857	4
+cis-Fenvalerate	cis-Permethrin	0.04420432859290726	7
+trans-Fenvalerate	cis-Permethrin	0.03567103339116201	8
+Deltamethrin	cis-Permethrin	0.006287013227479103	5
+Chlorpyrifos oxon	cis-Permethrin	0.014957258045055497	5
+lambda-Cyhalothrin	cis-Permethrin	0.0023757944626587647	3
+Tefluthrin	cis-Permethrin	0.041588792442491654	6
+Transfluthrin	cis-Permethrin	0.03394340580409532	9
+cis-Permethrin	cis-Permethrin	1.0	35
+trans-Permethrin	cis-Permethrin	0.9954614581922383	31
+cis-Allethrin	cis-Permethrin	0.16574396736189664	9
+trans-Allethrin	cis-Permethrin	0.19594824592037824	14
+cis-Cypermethrin_isomer1	cis-Permethrin	0.0494045259636102	17
+trans-Cypermethrin_isomer1	cis-Permethrin	0.08264101793738429	15
+cis-Cypermethrin_isomer2	cis-Permethrin	0.06058070724621903	19
+trans-Cypermethrin_isomer2	cis-Permethrin	0.050799436148874534	19
+cis-Cyfluthrin_isomer1	cis-Permethrin	0.010948751834426562	5
+trans-Cyfluthrin_isomer1	cis-Permethrin	0.023210184940466352	10
+cis-Cyfluthrin_isomer2	cis-Permethrin	0.0364094799823164	11
+trans-Cyfluthrin_Isomer2	cis-Permethrin	0.06598064349199134	9
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Permethrin	0.0070109756476131055	5
+Benzyl benzoate	cis-Permethrin	0.0004957415075768704	1
+Iprovalicarb isomer 2	cis-Permethrin	0.014591902178663197	4
+Thiobencarb	cis-Permethrin	0.008207727649454462	3
+Linuron	cis-Permethrin	0.0006017675605650905	3
+Metobromuron	cis-Permethrin	0.0003343381387406058	1
+Benalaxyl	cis-Permethrin	0.0027916776509177644	3
+Benzoximate	cis-Permethrin	0.0018683000753154848	3
+Boscalid	cis-Permethrin	0.018343416203481365	4
+Myclobutanil	cis-Permethrin	0.002730513894031532	3
+Oxadixyl	cis-Permethrin	0.00027812097579079287	2
+Picoxystrobin	cis-Permethrin	0.13696911606571807	14
+Rotenone	cis-Permethrin	0.009211856868497478	9
+Enilconazole	cis-Permethrin	0.0076796774007265615	8
+Acibenzolar-S-methyl	cis-Permethrin	0.0006711048949875755	1
+Bupirimate	cis-Permethrin	0.021367364800463463	9
+Buprofezin	cis-Permethrin	0.00789966362003755	8
+Carboxin	cis-Permethrin	0.000355567455702137	1
+Ethofumesate	cis-Permethrin	0.025355745529664703	10
+Fenamidone	cis-Permethrin	0.0336080987239482	12
+Triclosan	trans-Permethrin	0.009746719024092717	7
+Drometrizole	trans-Permethrin	0.0009006881358405367	1
+Enzacamene	trans-Permethrin	0.00013223591796117636	1
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Permethrin	0.0034646646447205665	3
+1,2,7,9-Tetrachlorodibenzofuran	trans-Permethrin	0.0037663383176998	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Permethrin	0.002746378638497283	2
+2,4,6-Trichlorobiphenyl	trans-Permethrin	0.0004410443416258986	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Permethrin	0.005171795936402559	2
+beta-Hexachlorocyclohexane	trans-Permethrin	0.002554628669037896	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Permethrin	0.014099387972510565	7
+Lindane	trans-Permethrin	0.016617352565584248	6
+delta-Hexachlorocyclohexane	trans-Permethrin	0.017297312039581698	6
+epsilon-Hexachlorocyclohexane	trans-Permethrin	0.016493292021678232	7
+2,4'-Dichlorodiphenyldichloroethylene	trans-Permethrin	0.016245052299085662	6
+2,4'-Dichlorodiphenyltrichloroethane	trans-Permethrin	0.0036596768068566377	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Permethrin	0.018635659618236884	4
+2,4,4'-Trichlorobiphenyl	trans-Permethrin	0.0005615218411471734	1
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Permethrin	0.008998105697185852	1
+2,3',4,4',5-Pentachlorobiphenyl	trans-Permethrin	0.002635684500509727	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Permethrin	0.00015904406496371448	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Permethrin	0.0009490675482231752	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Permethrin	0.001910754651025184	2
+2,2',5,5'-Tetrachlorobiphenyl	trans-Permethrin	0.040281073542247456	4
+2,3',4,6-Tetrachlorobiphenyl	trans-Permethrin	0.04851043875218641	3
+2,3',5',6-Tetrachlorobiphenyl	trans-Permethrin	0.04680365134770825	3
+2,2',3,4',5-Pentachlorobiphenyl	trans-Permethrin	0.009651080113237193	2
+2,3,3',4,5-Pentachlorobiphenyl	trans-Permethrin	0.018519704030065212	2
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Permethrin	0.002437018401469839	1
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Permethrin	0.008611525482840377	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Permethrin	0.0023715199521180583	2
+cis-Prallethrin	trans-Permethrin	0.0865109104361334	10
+trans-Prallethrin	trans-Permethrin	0.1106620836715216	12
+cis-Resmethrin	trans-Permethrin	0.05338998044614797	4
+trans-Resmethrin	trans-Permethrin	0.016086834166450747	11
+cis-Tetramethrin	trans-Permethrin	0.12356067087729417	12
+trans-Tetramethrin	trans-Permethrin	0.1810051570088992	13
+Bifenthrin	trans-Permethrin	0.006615374367388468	2
+Fenpropathrin	trans-Permethrin	0.007924225322756804	6
+cis-Phenothrin	trans-Permethrin	0.1471215544838176	7
+trans-Phenothrin	trans-Permethrin	0.13947426731818435	8
+cis-Cyphenothrin	trans-Permethrin	0.0038903962999635136	5
+Flucythrinate_isomer1	trans-Permethrin	0.0031090595154610362	5
+Flucythrinate_isomer2	trans-Permethrin	0.0030458023149540895	5
+cis-Fenvalerate	trans-Permethrin	0.04737590250465796	9
+trans-Fenvalerate	trans-Permethrin	0.03812680466622751	11
+Deltamethrin	trans-Permethrin	0.007274112225216022	7
+Chlorpyrifos oxon	trans-Permethrin	0.015854270727641312	5
+lambda-Cyhalothrin	trans-Permethrin	0.0019068330152279861	4
+Tefluthrin	trans-Permethrin	0.056161642754271275	7
+Transfluthrin	trans-Permethrin	0.03807562552386917	10
+cis-Permethrin	trans-Permethrin	0.9954614581922383	31
+trans-Permethrin	trans-Permethrin	1.0	39
+cis-Allethrin	trans-Permethrin	0.16753712637696985	8
+trans-Allethrin	trans-Permethrin	0.20428936032192316	15
+cis-Cypermethrin_isomer1	trans-Permethrin	0.06849281451868047	18
+trans-Cypermethrin_isomer1	trans-Permethrin	0.0888701074549413	15
+cis-Cypermethrin_isomer2	trans-Permethrin	0.07873077102314723	22
+trans-Cypermethrin_isomer2	trans-Permethrin	0.06983656229077853	23
+cis-Cyfluthrin_isomer1	trans-Permethrin	0.012677823475826928	7
+trans-Cyfluthrin_isomer1	trans-Permethrin	0.026884574660060372	14
+cis-Cyfluthrin_isomer2	trans-Permethrin	0.03778010139169549	12
+trans-Cyfluthrin_Isomer2	trans-Permethrin	0.07409325196128927	11
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Permethrin	0.0073070523245374035	5
+Benzyl benzoate	trans-Permethrin	0.0004057401592098752	1
+Iprovalicarb isomer 2	trans-Permethrin	0.016049360905587902	4
+Thiobencarb	trans-Permethrin	0.0005050643931102419	2
+Linuron	trans-Permethrin	0.00025916682633223063	2
+Metobromuron	trans-Permethrin	0.0004141521444118018	1
+Benalaxyl	trans-Permethrin	0.0035267421994938856	3
+Benzoximate	trans-Permethrin	0.001981534333270139	3
+Boscalid	trans-Permethrin	0.021744727966444336	6
+Myclobutanil	trans-Permethrin	0.003524004426607532	2
+Oxadixyl	trans-Permethrin	0.00017942349902899028	1
+Picoxystrobin	trans-Permethrin	0.14854553413550745	14
+Rotenone	trans-Permethrin	0.010822664024278287	11
+Enilconazole	trans-Permethrin	0.00750364918733405	7
+Acibenzolar-S-methyl	trans-Permethrin	0.0005492665084062244	1
+Bupirimate	trans-Permethrin	0.020983494743280397	8
+Buprofezin	trans-Permethrin	0.008698905151640228	7
+Carboxin	trans-Permethrin	0.00029101455875986924	1
+Ethofumesate	trans-Permethrin	0.0265397848335148	9
+Fenamidone	trans-Permethrin	0.037158313842249	12
+Benzo[b]naphtho[2,1-d]thiophene	cis-Allethrin	0.006613273832794501	2
+Indeno[1,2,3-cd]pyrene	cis-Allethrin	0.0006875027244596127	1
+Benzophenone	cis-Allethrin	0.00015730914419347366	1
+4-Methylbenzophenone	cis-Allethrin	5.3710308308118855e-05	1
+2,4,6-Tribromophenol	cis-Allethrin	0.0018517432926059398	3
+2,6-Dichloro-4-nitroaniline	cis-Allethrin	0.0012846629246096892	3
+Triclosan	cis-Allethrin	0.02311927531981805	16
+Drometrizole	cis-Allethrin	0.00041350468992789463	1
+Enzacamene	cis-Allethrin	0.00048267622735147144	2
+1,2,7,9-Tetrachlorodibenzofuran	cis-Allethrin	0.03231250200820369	14
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Allethrin	0.010541933632292482	11
+2,4,6-Trichlorobiphenyl	cis-Allethrin	0.014643944818285152	9
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	cis-Allethrin	0.005236492846702587	8
+Mirex	cis-Allethrin	0.0014395548475809772	3
+beta-Hexachlorocyclohexane	cis-Allethrin	0.0052216477204468145	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Allethrin	0.045236617303834	9
+Lindane	cis-Allethrin	0.052464237580148294	8
+delta-Hexachlorocyclohexane	cis-Allethrin	0.04583431932707315	10
+epsilon-Hexachlorocyclohexane	cis-Allethrin	0.04933389088210487	10
+Pentachlorobenzene	cis-Allethrin	0.00601974575241569	4
+Hexachlorobenzene	cis-Allethrin	0.04072531757872615	10
+2,4'-Dichlorodiphenyldichloroethylene	cis-Allethrin	0.014318785831794864	10
+2,4'-Dichlorodiphenyldichloroethane	cis-Allethrin	0.004087926063099374	7
+2,4'-Dichlorodiphenyltrichloroethane	cis-Allethrin	0.008566836909536572	8
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Allethrin	0.03309082812571389	9
+2,4,4'-Trichlorobiphenyl	cis-Allethrin	0.01697642154404204	7
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Allethrin	0.021527612056832138	15
+2,3',4,4',5-Pentachlorobiphenyl	cis-Allethrin	0.010094511258488016	10
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Allethrin	0.00675703669831969	7
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Allethrin	0.02254703150653595	17
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Allethrin	0.009336236988763902	11
+2,2',5,5'-Tetrachlorobiphenyl	cis-Allethrin	0.04324432572790199	16
+2,3',4,6-Tetrachlorobiphenyl	cis-Allethrin	0.050500587366503376	15
+2,3',5',6-Tetrachlorobiphenyl	cis-Allethrin	0.045366902099611146	10
+2,2',3,4',5-Pentachlorobiphenyl	cis-Allethrin	0.01771433872314348	18
+2,3,3',4,5-Pentachlorobiphenyl	cis-Allethrin	0.012819459673217683	9
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Allethrin	0.010901621980501212	10
+2,3',4,4',5',6-Hexachlorobiphenyl	cis-Allethrin	0.006661730223420549	9
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Allethrin	0.007504811343178871	13
+2,3,3',4',5',6-Hexachlorobiphenyl	cis-Allethrin	0.00792230481479735	11
+2,3,3',4',5,6-Hexachlorobiphenyl	cis-Allethrin	0.0061949325248371965	6
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Allethrin	0.010332904307179192	9
+cis-Prallethrin	cis-Allethrin	0.12135892894859673	21
+trans-Prallethrin	cis-Allethrin	0.2025012402937715	21
+trans-Resmethrin	cis-Allethrin	0.24140260808906705	14
+cis-Tetramethrin	cis-Allethrin	0.11909612478348428	9
+trans-Tetramethrin	cis-Allethrin	0.2107016598057366	9
+Bifenthrin	cis-Allethrin	0.10008276014671907	10
+Fenpropathrin	cis-Allethrin	0.0001888183864046352	1
+cis-Phenothrin	cis-Allethrin	0.4678555263034192	21
+trans-Phenothrin	cis-Allethrin	0.4265180720131148	22
+cis-Fenvalerate	cis-Allethrin	0.05770880467398058	1
+trans-Fenvalerate	cis-Allethrin	0.03552079185797842	1
+Deltamethrin	cis-Allethrin	0.0029783434185423284	2
+Chlorpyrifos oxon	cis-Allethrin	0.012934593154034574	9
+lambda-Cyhalothrin	cis-Allethrin	0.00021988895598564555	1
+Tefluthrin	cis-Allethrin	0.0002731785038054466	1
+Transfluthrin	cis-Allethrin	0.006053499979384882	5
+cis-Permethrin	cis-Allethrin	0.16574396736189664	9
+trans-Permethrin	cis-Allethrin	0.16753712637696985	8
+cis-Allethrin	cis-Allethrin	1.0	47
+trans-Allethrin	cis-Allethrin	0.14498028508724461	19
+cis-Cypermethrin_isomer1	cis-Allethrin	0.07661652234629969	10
+trans-Cypermethrin_isomer1	cis-Allethrin	0.010534435227141897	5
+cis-Cypermethrin_isomer2	cis-Allethrin	0.08256802458839416	9
+trans-Cypermethrin_isomer2	cis-Allethrin	0.12734906922107375	10
+cis-Cyfluthrin_isomer1	cis-Allethrin	0.034049130018089895	7
+trans-Cyfluthrin_isomer1	cis-Allethrin	0.027298101463198686	6
+cis-Cyfluthrin_isomer2	cis-Allethrin	0.01076493881509002	5
+trans-Cyfluthrin_Isomer2	cis-Allethrin	0.013066068596151758	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Allethrin	0.018561494202323243	10
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Allethrin	0.002752012711103064	7
+Estragole	cis-Allethrin	0.0006807641208460909	1
+Benzyl benzoate	cis-Allethrin	0.006297385548384457	2
+Benzyl cinnamate	cis-Allethrin	0.00937626525776722	2
+Camphor	cis-Allethrin	0.0006217448948139103	1
+Eucalyptol	cis-Allethrin	0.0030967967172327625	1
+Isomethyl-alpha-ionone	cis-Allethrin	0.00011059035300419629	1
+delta-Iraldeine	cis-Allethrin	9.76740420999194e-05	1
+Safrole	cis-Allethrin	8.554087546627002e-05	1
+Cashmeran	cis-Allethrin	0.0009156798216768292	2
+Celestolide	cis-Allethrin	0.0001539926643030452	1
+Phantolide	cis-Allethrin	0.0001898849143950083	1
+Iprovalicarb isomer 2	cis-Allethrin	0.14281003679339788	11
+Thiobencarb	cis-Allethrin	0.012744664974151634	3
+Linuron	cis-Allethrin	0.05573590182859908	20
+Metobromuron	cis-Allethrin	0.003919258939211482	8
+Monolinuron	cis-Allethrin	0.0004953177734291933	1
+Benalaxyl	cis-Allethrin	0.0009212666154839001	3
+Benzoximate	cis-Allethrin	0.06522505921409599	13
+Boscalid	cis-Allethrin	0.020707549264291976	8
+Oxadixyl	cis-Allethrin	0.0003231473142421498	1
+Picoxystrobin	cis-Allethrin	0.055113905687730745	9
+Terbumeton	cis-Allethrin	9.959065528681057e-05	1
+Rotenone	cis-Allethrin	0.0033361341861438375	4
+Enilconazole	cis-Allethrin	0.008691571657334324	9
+Bupirimate	cis-Allethrin	0.0008544447876733209	1
+Buprofezin	cis-Allethrin	0.0006903539890942449	3
+Carboxin	cis-Allethrin	0.010579586904047653	1
+Ethofumesate	cis-Allethrin	0.015675867922882645	14
+Fenamidone	cis-Allethrin	0.029034992247889045	6
+Phenanthrene	trans-Allethrin	0.00022699883064574756	1
+Acenaphthene	trans-Allethrin	9.864116951525121e-05	1
+2,4,6-Tribromophenol	trans-Allethrin	0.0010749512368904385	2
+2,6-Dichloro-4-nitroaniline	trans-Allethrin	0.0032895192632849475	4
+1-Methylphenanthrene	trans-Allethrin	0.00047940964671800524	1
+Triclosan	trans-Allethrin	0.012244440069829188	12
+Drometrizole	trans-Allethrin	0.010598083206049025	4
+Enzacamene	trans-Allethrin	0.000216313214990063	2
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Allethrin	0.007780749073308483	2
+Octrizole	trans-Allethrin	0.00011999388891835105	1
+1,2,7,9-Tetrachlorodibenzofuran	trans-Allethrin	0.019760976593406896	7
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Allethrin	0.005792177591252715	7
+2,4,6-Trichlorobiphenyl	trans-Allethrin	0.0022170475323126664	6
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Allethrin	0.000547962427270349	1
+Mirex	trans-Allethrin	0.00151417606655783	1
+beta-Hexachlorocyclohexane	trans-Allethrin	0.007672786445722313	9
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Allethrin	0.01989902467869259	9
+Lindane	trans-Allethrin	0.022488695844132996	10
+delta-Hexachlorocyclohexane	trans-Allethrin	0.021437034100228073	9
+epsilon-Hexachlorocyclohexane	trans-Allethrin	0.02112440539362551	12
+Pentachlorobenzene	trans-Allethrin	0.0011193064023982656	1
+Hexachlorobenzene	trans-Allethrin	0.002135771711138655	3
+2,4'-Dichlorodiphenyldichloroethylene	trans-Allethrin	0.011444069620016692	10
+2,4'-Dichlorodiphenyldichloroethane	trans-Allethrin	0.005691901032074944	6
+2,4'-Dichlorodiphenyltrichloroethane	trans-Allethrin	0.0011815293522303963	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Allethrin	0.030862513244955782	6
+2,4,4'-Trichlorobiphenyl	trans-Allethrin	0.0022544170686873122	5
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Allethrin	0.028732790211173406	10
+2,3',4,4',5-Pentachlorobiphenyl	trans-Allethrin	0.027395449925042427	7
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Allethrin	0.016901003779223354	5
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Allethrin	0.004544341027710966	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Allethrin	0.004758621353001777	6
+2,2',5,5'-Tetrachlorobiphenyl	trans-Allethrin	0.014609797773140152	10
+2,3',4,6-Tetrachlorobiphenyl	trans-Allethrin	0.010358161317682418	9
+2,3',5',6-Tetrachlorobiphenyl	trans-Allethrin	0.0074035261027885265	7
+2,2',3,4',5-Pentachlorobiphenyl	trans-Allethrin	0.030481054423627748	11
+2,3,3',4,5-Pentachlorobiphenyl	trans-Allethrin	0.03419780669290696	8
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Allethrin	0.028728451681595036	7
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Allethrin	0.012090261567195221	5
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Allethrin	0.012564189843715143	8
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Allethrin	0.02038886059018932	7
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Allethrin	0.01664706213943831	4
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Allethrin	0.005134382802425483	6
+cis-Prallethrin	trans-Allethrin	0.05327675473759327	19
+trans-Prallethrin	trans-Allethrin	0.3591598407089733	24
+cis-Resmethrin	trans-Allethrin	5.7118696459397096e-05	1
+trans-Resmethrin	trans-Allethrin	0.006606834139780123	4
+cis-Tetramethrin	trans-Allethrin	0.06277490612259704	8
+trans-Tetramethrin	trans-Allethrin	0.11060694114170153	7
+Bifenthrin	trans-Allethrin	0.00852424272812267	4
+Fenpropathrin	trans-Allethrin	0.016252782284300833	3
+cis-Phenothrin	trans-Allethrin	0.03564076896650735	14
+trans-Phenothrin	trans-Allethrin	0.03485760556106404	15
+cis-Cyphenothrin	trans-Allethrin	0.005593487016106271	2
+cis-Fenvalerate	trans-Allethrin	0.06803415359156818	7
+trans-Fenvalerate	trans-Allethrin	0.039276629248889375	7
+Deltamethrin	trans-Allethrin	0.019362675459160216	8
+Chlorpyrifos oxon	trans-Allethrin	0.03225938899987587	8
+lambda-Cyhalothrin	trans-Allethrin	0.0026324888562874165	1
+Tefluthrin	trans-Allethrin	0.18198836481137698	8
+Transfluthrin	trans-Allethrin	0.019982618404632533	8
+cis-Permethrin	trans-Allethrin	0.19594824592037824	14
+trans-Permethrin	trans-Allethrin	0.20428936032192316	15
+cis-Allethrin	trans-Allethrin	0.14498028508724461	19
+trans-Allethrin	trans-Allethrin	1.0	45
+cis-Cypermethrin_isomer1	trans-Allethrin	0.04425819055197043	12
+trans-Cypermethrin_isomer1	trans-Allethrin	0.12437859786457499	14
+cis-Cypermethrin_isomer2	trans-Allethrin	0.06060840130268189	15
+trans-Cypermethrin_isomer2	trans-Allethrin	0.04570719594017328	17
+cis-Cyfluthrin_isomer1	trans-Allethrin	0.050451824821608426	10
+trans-Cyfluthrin_isomer1	trans-Allethrin	0.0410698099052894	12
+cis-Cyfluthrin_isomer2	trans-Allethrin	0.04731224442380367	9
+trans-Cyfluthrin_Isomer2	trans-Allethrin	0.11355789834276933	9
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Allethrin	0.011788374129214742	8
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Allethrin	0.0029979805754820573	4
+Estragole	trans-Allethrin	0.0005174405249266227	2
+Benzyl benzoate	trans-Allethrin	0.0012340671392359337	2
+Benzyl cinnamate	trans-Allethrin	0.005738654656113874	4
+Benzyl salicylate	trans-Allethrin	0.0005813905513334882	1
+Camphor	trans-Allethrin	9.378579172497095e-05	1
+Eucalyptol	trans-Allethrin	0.00025064060278982587	1
+delta-Iraldeine	trans-Allethrin	0.00016800259069440351	1
+Cashmeran	trans-Allethrin	7.127462711615528e-05	1
+Celestolide	trans-Allethrin	0.00021624363647179383	1
+Phantolide	trans-Allethrin	0.00041341509712202606	2
+Iprovalicarb isomer 2	trans-Allethrin	0.04030579619937723	10
+Thiobencarb	trans-Allethrin	0.002714555459674388	4
+Linuron	trans-Allethrin	0.07990049449695555	12
+Metobromuron	trans-Allethrin	0.004772695470138595	7
+Monolinuron	trans-Allethrin	0.00011236985236929313	1
+Benalaxyl	trans-Allethrin	0.007669392914252736	5
+Benzoximate	trans-Allethrin	0.003911574680003258	9
+Boscalid	trans-Allethrin	0.009001792969589981	5
+Myclobutanil	trans-Allethrin	0.005368216565917811	8
+Oxadixyl	trans-Allethrin	0.004325461853145841	5
+Picoxystrobin	trans-Allethrin	0.3673662688752796	15
+Piperonyl butoxide	trans-Allethrin	0.000659750488995098	1
+Rotenone	trans-Allethrin	0.003922965704748034	4
+Enilconazole	trans-Allethrin	0.005523121471858215	12
+Acibenzolar-S-methyl	trans-Allethrin	7.283420804948281e-05	1
+Bupirimate	trans-Allethrin	0.013129974118259877	13
+Buprofezin	trans-Allethrin	0.12126135725540077	12
+Carboxin	trans-Allethrin	0.008474075327663514	3
+Ethofumesate	trans-Allethrin	0.01652021189677433	17
+Fenamidone	trans-Allethrin	0.08565057856307288	16
+Fluoranthene	cis-Cypermethrin_isomer1	0.001545091582173716	1
+Pyrene	cis-Cypermethrin_isomer1	0.001229024364338331	1
+Benzo[b]naphtho[2,1-d]thiophene	cis-Cypermethrin_isomer1	0.009737470266352887	1
+Triclosan	cis-Cypermethrin_isomer1	0.014286808937016341	9
+Drometrizole	cis-Cypermethrin_isomer1	0.006031783016351417	3
+Enzacamene	cis-Cypermethrin_isomer1	0.0017738125471512358	3
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Cypermethrin_isomer1	0.00879351166374882	4
+1,2,7,9-Tetrachlorodibenzofuran	cis-Cypermethrin_isomer1	0.009550979742081526	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Cypermethrin_isomer1	0.001253892200817907	3
+2,4,6-Trichlorobiphenyl	cis-Cypermethrin_isomer1	0.00043305974995434647	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	cis-Cypermethrin_isomer1	0.0020072613930341857	2
+beta-Hexachlorocyclohexane	cis-Cypermethrin_isomer1	0.0019774018577870876	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Cypermethrin_isomer1	0.010077443949034003	7
+Lindane	cis-Cypermethrin_isomer1	0.011936480472299999	6
+delta-Hexachlorocyclohexane	cis-Cypermethrin_isomer1	0.010511332503620676	8
+epsilon-Hexachlorocyclohexane	cis-Cypermethrin_isomer1	0.011028402632533218	8
+2,4'-Dichlorodiphenyldichloroethylene	cis-Cypermethrin_isomer1	0.003653886279145451	5
+2,4'-Dichlorodiphenyldichloroethane	cis-Cypermethrin_isomer1	0.0005304221597924453	3
+2,4'-Dichlorodiphenyltrichloroethane	cis-Cypermethrin_isomer1	0.028788029315723614	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Cypermethrin_isomer1	0.009651797369672532	4
+2,4,4'-Trichlorobiphenyl	cis-Cypermethrin_isomer1	0.00036212157793424286	1
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Cypermethrin_isomer1	0.0005261790197372163	2
+2,3',4,4',5-Pentachlorobiphenyl	cis-Cypermethrin_isomer1	0.0005148460156805492	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Cypermethrin_isomer1	0.0013011547432173216	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Cypermethrin_isomer1	0.003083710444638721	6
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Cypermethrin_isomer1	0.0008847822750449954	3
+2,2',5,5'-Tetrachlorobiphenyl	cis-Cypermethrin_isomer1	0.0009772844983703516	2
+2,3',4,6-Tetrachlorobiphenyl	cis-Cypermethrin_isomer1	0.0011733633862205809	2
+2,3',5',6-Tetrachlorobiphenyl	cis-Cypermethrin_isomer1	0.0011338683524547252	2
+2,2',3,4',5-Pentachlorobiphenyl	cis-Cypermethrin_isomer1	0.0005581699209454029	3
+2,3,3',4,5-Pentachlorobiphenyl	cis-Cypermethrin_isomer1	0.0006290372377731798	2
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Cypermethrin_isomer1	0.0005206458457239488	1
+2,3',4,4',5',6-Hexachlorobiphenyl	cis-Cypermethrin_isomer1	0.0015756174177670623	2
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Cypermethrin_isomer1	0.0021117536277365	4
+2,3,3',4',5',6-Hexachlorobiphenyl	cis-Cypermethrin_isomer1	0.001813452720119308	3
+2,3,3',4',5,6-Hexachlorobiphenyl	cis-Cypermethrin_isomer1	0.001288259196733961	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Cypermethrin_isomer1	0.0002780669575866748	1
+cis-Prallethrin	cis-Cypermethrin_isomer1	0.04698032223396041	8
+trans-Prallethrin	cis-Cypermethrin_isomer1	0.041834751404026344	12
+cis-Resmethrin	cis-Cypermethrin_isomer1	0.0023211547471781277	5
+trans-Resmethrin	cis-Cypermethrin_isomer1	0.0536177315679022	10
+cis-Tetramethrin	cis-Cypermethrin_isomer1	0.053484261802202004	11
+trans-Tetramethrin	cis-Cypermethrin_isomer1	0.08051482572339703	12
+Bifenthrin	cis-Cypermethrin_isomer1	0.011827853349302808	5
+Fenpropathrin	cis-Cypermethrin_isomer1	0.03855576119681106	6
+cis-Phenothrin	cis-Cypermethrin_isomer1	0.012943493049442287	9
+trans-Phenothrin	cis-Cypermethrin_isomer1	0.010476920753788097	6
+cis-Cyphenothrin	cis-Cypermethrin_isomer1	0.072431325067126	7
+Flucythrinate_isomer1	cis-Cypermethrin_isomer1	0.042597643409970916	6
+Flucythrinate_isomer2	cis-Cypermethrin_isomer1	0.043625960559729594	7
+cis-Fenvalerate	cis-Cypermethrin_isomer1	0.030707128086817848	17
+trans-Fenvalerate	cis-Cypermethrin_isomer1	0.0352671077034366	21
+Deltamethrin	cis-Cypermethrin_isomer1	0.012856939798412358	19
+Chlorpyrifos oxon	cis-Cypermethrin_isomer1	0.011496384697037084	5
+lambda-Cyhalothrin	cis-Cypermethrin_isomer1	0.10321880963883408	17
+Tefluthrin	cis-Cypermethrin_isomer1	0.053123767330243564	9
+Transfluthrin	cis-Cypermethrin_isomer1	0.013185905439126686	10
+cis-Permethrin	cis-Cypermethrin_isomer1	0.0494045259636102	17
+trans-Permethrin	cis-Cypermethrin_isomer1	0.06849281451868047	18
+cis-Allethrin	cis-Cypermethrin_isomer1	0.07661652234629969	10
+trans-Allethrin	cis-Cypermethrin_isomer1	0.04425819055197043	12
+cis-Cypermethrin_isomer1	cis-Cypermethrin_isomer1	1.0	80
+trans-Cypermethrin_isomer1	cis-Cypermethrin_isomer1	0.08155175095616216	28
+cis-Cypermethrin_isomer2	cis-Cypermethrin_isomer1	0.842751104445194	47
+trans-Cypermethrin_isomer2	cis-Cypermethrin_isomer1	0.7027534026537225	57
+cis-Cyfluthrin_isomer1	cis-Cypermethrin_isomer1	0.057643008900523804	19
+trans-Cyfluthrin_isomer1	cis-Cypermethrin_isomer1	0.09656857621866136	32
+cis-Cyfluthrin_isomer2	cis-Cypermethrin_isomer1	0.028151185399461254	23
+trans-Cyfluthrin_Isomer2	cis-Cypermethrin_isomer1	0.04038332281460292	29
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Cypermethrin_isomer1	0.005227607498634747	9
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Cypermethrin_isomer1	0.00045891853050100646	4
+Benzyl benzoate	cis-Cypermethrin_isomer1	0.000518143342820456	2
+Benzyl cinnamate	cis-Cypermethrin_isomer1	0.002745608247623484	3
+Benzyl salicylate	cis-Cypermethrin_isomer1	0.00011205350157213489	1
+Camphor	cis-Cypermethrin_isomer1	7.002069019157023e-05	1
+Eucalyptol	cis-Cypermethrin_isomer1	0.0006633666405394738	1
+Coumarin	cis-Cypermethrin_isomer1	0.00011270297032798115	1
+delta-Iraldeine	cis-Cypermethrin_isomer1	0.00010376951205395805	1
+Safrole	cis-Cypermethrin_isomer1	0.0005671621783351787	1
+Cashmeran	cis-Cypermethrin_isomer1	7.212906128136444e-05	1
+Iprovalicarb isomer 2	cis-Cypermethrin_isomer1	0.025449611860813792	3
+Propham	cis-Cypermethrin_isomer1	0.0002594891510932822	1
+Thiobencarb	cis-Cypermethrin_isomer1	0.009413177483846964	1
+Linuron	cis-Cypermethrin_isomer1	0.0014547898623853096	4
+Metobromuron	cis-Cypermethrin_isomer1	0.0007363948094985867	3
+Monolinuron	cis-Cypermethrin_isomer1	0.0025399081072247794	3
+Pirimicarb	cis-Cypermethrin_isomer1	0.00011326367457524984	1
+Benalaxyl	cis-Cypermethrin_isomer1	0.0028418607496978753	4
+Benzoximate	cis-Cypermethrin_isomer1	0.0016673811545776832	6
+Boscalid	cis-Cypermethrin_isomer1	0.0034198429411842557	4
+Myclobutanil	cis-Cypermethrin_isomer1	0.004208390810725811	5
+Oxadixyl	cis-Cypermethrin_isomer1	0.003459820053095627	7
+Picoxystrobin	cis-Cypermethrin_isomer1	0.06898198581034906	20
+Piperonyl butoxide	cis-Cypermethrin_isomer1	0.0008172579088781533	1
+Rotenone	cis-Cypermethrin_isomer1	0.020117244233448423	11
+Enilconazole	cis-Cypermethrin_isomer1	0.0019194206611253598	5
+Acibenzolar-S-methyl	cis-Cypermethrin_isomer1	0.0001365234518928281	1
+Bupirimate	cis-Cypermethrin_isomer1	0.005075903567438036	5
+Buprofezin	cis-Cypermethrin_isomer1	0.056859377896756935	9
+Carboxin	cis-Cypermethrin_isomer1	8.987329544749785e-05	1
+Ethofumesate	cis-Cypermethrin_isomer1	0.013583544672975737	9
+Fenamidone	cis-Cypermethrin_isomer1	0.10145493598365102	13
+Phenanthrene	trans-Cypermethrin_isomer1	0.0008681319473641794	1
+Anthracene	trans-Cypermethrin_isomer1	0.0010549407307567284	1
+Fluoranthene	trans-Cypermethrin_isomer1	0.0007607692378087123	1
+Pyrene	trans-Cypermethrin_isomer1	0.0007991661404638861	1
+Benzo[b]naphtho[2,1-d]thiophene	trans-Cypermethrin_isomer1	0.001931072187736854	1
+2,4,6-Tribromophenol	trans-Cypermethrin_isomer1	0.0016225950688379372	1
+Triclosan	trans-Cypermethrin_isomer1	0.00204537562868541	3
+Enzacamene	trans-Cypermethrin_isomer1	0.004840257320542227	5
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Cypermethrin_isomer1	0.0002016845639238798	1
+1,2,7,9-Tetrachlorodibenzofuran	trans-Cypermethrin_isomer1	0.004512313760857548	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Cypermethrin_isomer1	0.003985196754837752	5
+2,4,6-Trichlorobiphenyl	trans-Cypermethrin_isomer1	0.0001399749221443205	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Cypermethrin_isomer1	0.00014487849280589676	1
+beta-Hexachlorocyclohexane	trans-Cypermethrin_isomer1	0.005678987902740648	6
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Cypermethrin_isomer1	0.005002349269585771	4
+Lindane	trans-Cypermethrin_isomer1	0.005369414668354978	4
+delta-Hexachlorocyclohexane	trans-Cypermethrin_isomer1	0.005674932928447298	4
+epsilon-Hexachlorocyclohexane	trans-Cypermethrin_isomer1	0.00505926389224862	4
+Pentachlorobenzene	trans-Cypermethrin_isomer1	0.002527554069235028	1
+Hexachlorobenzene	trans-Cypermethrin_isomer1	0.002549745378345973	1
+2,4'-Dichlorodiphenyldichloroethylene	trans-Cypermethrin_isomer1	0.0056932471577688035	7
+2,4'-Dichlorodiphenyldichloroethane	trans-Cypermethrin_isomer1	0.004618193485620381	3
+2,4'-Dichlorodiphenyltrichloroethane	trans-Cypermethrin_isomer1	0.002472623549685157	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Cypermethrin_isomer1	0.010734308539917258	4
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Cypermethrin_isomer1	0.005593518278442396	5
+2,3',4,4',5-Pentachlorobiphenyl	trans-Cypermethrin_isomer1	0.0057903259093600055	4
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Cypermethrin_isomer1	0.001747965204443268	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Cypermethrin_isomer1	0.0070783174622781895	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Cypermethrin_isomer1	0.0034514891132074476	5
+2,2',5,5'-Tetrachlorobiphenyl	trans-Cypermethrin_isomer1	0.002601887146768074	5
+2,3',4,6-Tetrachlorobiphenyl	trans-Cypermethrin_isomer1	0.0031834682531052694	5
+2,3',5',6-Tetrachlorobiphenyl	trans-Cypermethrin_isomer1	0.0014012176095961725	3
+2,2',3,4',5-Pentachlorobiphenyl	trans-Cypermethrin_isomer1	0.0051295530498793734	5
+2,3,3',4,5-Pentachlorobiphenyl	trans-Cypermethrin_isomer1	0.0057557300459130985	4
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Cypermethrin_isomer1	0.00646003444698469	4
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Cypermethrin_isomer1	0.0023634449675131795	4
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Cypermethrin_isomer1	0.0029957631222392637	5
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Cypermethrin_isomer1	0.002639526001029236	4
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Cypermethrin_isomer1	0.00253807053502134	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Cypermethrin_isomer1	0.003814338413078803	5
+cis-Prallethrin	trans-Cypermethrin_isomer1	0.023193120799134045	7
+trans-Prallethrin	trans-Cypermethrin_isomer1	0.09492850973517843	10
+cis-Resmethrin	trans-Cypermethrin_isomer1	0.0125184598981917	8
+trans-Resmethrin	trans-Cypermethrin_isomer1	0.009833349142422258	13
+cis-Tetramethrin	trans-Cypermethrin_isomer1	0.028236162408538004	11
+trans-Tetramethrin	trans-Cypermethrin_isomer1	0.03247480402860132	9
+Bifenthrin	trans-Cypermethrin_isomer1	0.003945373214593278	1
+Fenpropathrin	trans-Cypermethrin_isomer1	0.005371261172099089	7
+cis-Phenothrin	trans-Cypermethrin_isomer1	0.010813350900451674	7
+trans-Phenothrin	trans-Cypermethrin_isomer1	0.009694167941719919	7
+cis-Cyphenothrin	trans-Cypermethrin_isomer1	0.014090406120065952	8
+Flucythrinate_isomer1	trans-Cypermethrin_isomer1	0.008220027088598324	12
+Flucythrinate_isomer2	trans-Cypermethrin_isomer1	0.00601565159617741	7
+cis-Fenvalerate	trans-Cypermethrin_isomer1	0.07003616609269755	19
+trans-Fenvalerate	trans-Cypermethrin_isomer1	0.057771694899970465	22
+Deltamethrin	trans-Cypermethrin_isomer1	0.0171900866221837	16
+Chlorpyrifos oxon	trans-Cypermethrin_isomer1	0.004557880718896174	5
+lambda-Cyhalothrin	trans-Cypermethrin_isomer1	0.0224430172940762	8
+Tefluthrin	trans-Cypermethrin_isomer1	0.012251604851816655	6
+Transfluthrin	trans-Cypermethrin_isomer1	0.07985961728851523	13
+cis-Permethrin	trans-Cypermethrin_isomer1	0.08264101793738429	15
+trans-Permethrin	trans-Cypermethrin_isomer1	0.0888701074549413	15
+cis-Allethrin	trans-Cypermethrin_isomer1	0.010534435227141897	5
+trans-Allethrin	trans-Cypermethrin_isomer1	0.12437859786457499	14
+cis-Cypermethrin_isomer1	trans-Cypermethrin_isomer1	0.08155175095616216	28
+trans-Cypermethrin_isomer1	trans-Cypermethrin_isomer1	1.0	72
+cis-Cypermethrin_isomer2	trans-Cypermethrin_isomer1	0.09283885915613452	29
+trans-Cypermethrin_isomer2	trans-Cypermethrin_isomer1	0.1058593102375058	36
+cis-Cyfluthrin_isomer1	trans-Cypermethrin_isomer1	0.07173890112586317	24
+trans-Cyfluthrin_isomer1	trans-Cypermethrin_isomer1	0.09174146313633634	24
+cis-Cyfluthrin_isomer2	trans-Cypermethrin_isomer1	0.013573335489337424	17
+trans-Cyfluthrin_Isomer2	trans-Cypermethrin_isomer1	0.052177680214801424	26
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Cypermethrin_isomer1	0.007639917052666798	7
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Cypermethrin_isomer1	0.0002767954146543584	3
+Benzyl benzoate	trans-Cypermethrin_isomer1	0.00035152835469237425	1
+Benzyl cinnamate	trans-Cypermethrin_isomer1	0.0024796719894555745	3
+Benzyl salicylate	trans-Cypermethrin_isomer1	0.017395896556888474	2
+Camphor	trans-Cypermethrin_isomer1	6.608724313260092e-05	1
+Eucalyptol	trans-Cypermethrin_isomer1	0.0005210741560658802	1
+Safrole	trans-Cypermethrin_isomer1	0.0003338761202953414	1
+Cashmeran	trans-Cypermethrin_isomer1	0.00020656946113125472	2
+Iprovalicarb isomer 2	trans-Cypermethrin_isomer1	0.025773009657148845	7
+Thiobencarb	trans-Cypermethrin_isomer1	0.00016324533040841012	1
+Isoprocarb	trans-Cypermethrin_isomer1	0.00013636353499094247	1
+Linuron	trans-Cypermethrin_isomer1	0.0045166283890998825	5
+Metobromuron	trans-Cypermethrin_isomer1	0.0006999253634592499	3
+Monolinuron	trans-Cypermethrin_isomer1	0.001042900087916203	3
+Benalaxyl	trans-Cypermethrin_isomer1	0.0014806017389449194	3
+Benzoximate	trans-Cypermethrin_isomer1	0.006386466914743852	5
+Boscalid	trans-Cypermethrin_isomer1	0.011055915386458587	7
+Butafenacil	trans-Cypermethrin_isomer1	0.0009799196545176617	3
+Myclobutanil	trans-Cypermethrin_isomer1	0.01082516786502185	6
+Oxadixyl	trans-Cypermethrin_isomer1	0.008368726372394034	2
+Picoxystrobin	trans-Cypermethrin_isomer1	0.23341587780056738	22
+Piperonyl butoxide	trans-Cypermethrin_isomer1	0.0002403410799239503	1
+Terbumeton	trans-Cypermethrin_isomer1	5.6237879090197315e-05	1
+Rotenone	trans-Cypermethrin_isomer1	0.021789713278899888	17
+Enilconazole	trans-Cypermethrin_isomer1	0.015503606843063206	9
+Bupirimate	trans-Cypermethrin_isomer1	0.006344892204618639	8
+Buprofezin	trans-Cypermethrin_isomer1	0.002112479499827068	5
+Carboxin	trans-Cypermethrin_isomer1	0.0006358427533817798	1
+Ethofumesate	trans-Cypermethrin_isomer1	0.003910802994271649	7
+Fenamidone	trans-Cypermethrin_isomer1	0.018538092241168595	9
+Fluoranthene	cis-Cypermethrin_isomer2	0.0010905448159261714	1
+Pyrene	cis-Cypermethrin_isomer2	0.0008674606506434471	1
+para-Terphenyl	cis-Cypermethrin_isomer2	0.00040428373357894766	1
+Dibenzanthracene	cis-Cypermethrin_isomer2	0.0006938344711849388	1
+2,4,6-Tribromophenol	cis-Cypermethrin_isomer2	0.0004525991234747953	1
+2,6-Dichloro-4-nitroaniline	cis-Cypermethrin_isomer2	0.002355761599899925	3
+Triclosan	cis-Cypermethrin_isomer2	0.008882494285785667	6
+Drometrizole	cis-Cypermethrin_isomer2	0.016220152031864242	5
+Enzacamene	cis-Cypermethrin_isomer2	0.0033371439937317604	7
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Cypermethrin_isomer2	0.014285864291250833	2
+Octrizole	cis-Cypermethrin_isomer2	0.0005806372852553512	1
+1,2,7,9-Tetrachlorodibenzofuran	cis-Cypermethrin_isomer2	0.021121965155778553	8
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Cypermethrin_isomer2	0.00017216859370685237	1
+2,4,6-Trichlorobiphenyl	cis-Cypermethrin_isomer2	0.002189214850195541	2
+Mirex	cis-Cypermethrin_isomer2	0.00013649268853311198	1
+beta-Hexachlorocyclohexane	cis-Cypermethrin_isomer2	0.0012510541620767196	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Cypermethrin_isomer2	0.014270288062765049	7
+Lindane	cis-Cypermethrin_isomer2	0.01673192668016519	7
+delta-Hexachlorocyclohexane	cis-Cypermethrin_isomer2	0.01504241468703219	9
+epsilon-Hexachlorocyclohexane	cis-Cypermethrin_isomer2	0.015344902276630037	7
+2,4'-Dichlorodiphenyldichloroethylene	cis-Cypermethrin_isomer2	0.0037187709336517698	6
+2,4'-Dichlorodiphenyldichloroethane	cis-Cypermethrin_isomer2	0.0007250881128479458	5
+2,4'-Dichlorodiphenyltrichloroethane	cis-Cypermethrin_isomer2	0.02771697893134385	8
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Cypermethrin_isomer2	0.015017810699389691	6
+2,4,4'-Trichlorobiphenyl	cis-Cypermethrin_isomer2	0.00199435654908225	2
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Cypermethrin_isomer2	0.0003835203861597084	2
+2,3',4,4',5-Pentachlorobiphenyl	cis-Cypermethrin_isomer2	0.00022056825563079724	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Cypermethrin_isomer2	8.035164101568952e-05	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Cypermethrin_isomer2	0.0037440745208052895	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Cypermethrin_isomer2	0.0001303172735779344	1
+2,2',5,5'-Tetrachlorobiphenyl	cis-Cypermethrin_isomer2	0.001601039807308576	6
+2,3',4,6-Tetrachlorobiphenyl	cis-Cypermethrin_isomer2	0.0015872429619821517	4
+2,3',5',6-Tetrachlorobiphenyl	cis-Cypermethrin_isomer2	0.0015051019236199217	4
+2,2',3,4',5-Pentachlorobiphenyl	cis-Cypermethrin_isomer2	0.0003773019311374033	2
+2,3,3',4,5-Pentachlorobiphenyl	cis-Cypermethrin_isomer2	0.0003165479528871584	1
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Cypermethrin_isomer2	0.00029646607267017815	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Cypermethrin_isomer2	0.00013924089428747123	1
+cis-Prallethrin	cis-Cypermethrin_isomer2	0.03290479436964032	9
+trans-Prallethrin	cis-Cypermethrin_isomer2	0.07562530534171241	14
+cis-Resmethrin	cis-Cypermethrin_isomer2	0.007861544301904418	9
+trans-Resmethrin	cis-Cypermethrin_isomer2	0.027431358286799296	10
+cis-Tetramethrin	cis-Cypermethrin_isomer2	0.056662959694419944	12
+trans-Tetramethrin	cis-Cypermethrin_isomer2	0.07506513125966004	12
+Bifenthrin	cis-Cypermethrin_isomer2	0.00010504154640612201	1
+Fenpropathrin	cis-Cypermethrin_isomer2	0.0986964933649479	10
+cis-Phenothrin	cis-Cypermethrin_isomer2	0.012906312538415654	10
+trans-Phenothrin	cis-Cypermethrin_isomer2	0.010960468846104573	8
+cis-Cyphenothrin	cis-Cypermethrin_isomer2	0.1926642936580599	16
+Flucythrinate_isomer1	cis-Cypermethrin_isomer2	0.10781064334222915	13
+Flucythrinate_isomer2	cis-Cypermethrin_isomer2	0.11472571248847398	11
+cis-Fenvalerate	cis-Cypermethrin_isomer2	0.0794519542755476	16
+trans-Fenvalerate	cis-Cypermethrin_isomer2	0.08880045461147458	20
+Deltamethrin	cis-Cypermethrin_isomer2	0.015371353151694099	29
+Chlorpyrifos oxon	cis-Cypermethrin_isomer2	0.004089053689267867	4
+lambda-Cyhalothrin	cis-Cypermethrin_isomer2	0.14774220773952265	17
+Tefluthrin	cis-Cypermethrin_isomer2	0.042331494777083374	10
+Transfluthrin	cis-Cypermethrin_isomer2	0.01943503339546452	10
+cis-Permethrin	cis-Cypermethrin_isomer2	0.06058070724621903	19
+trans-Permethrin	cis-Cypermethrin_isomer2	0.07873077102314723	22
+cis-Allethrin	cis-Cypermethrin_isomer2	0.08256802458839416	9
+trans-Allethrin	cis-Cypermethrin_isomer2	0.06060840130268189	15
+cis-Cypermethrin_isomer1	cis-Cypermethrin_isomer2	0.842751104445194	47
+trans-Cypermethrin_isomer1	cis-Cypermethrin_isomer2	0.09283885915613452	29
+cis-Cypermethrin_isomer2	cis-Cypermethrin_isomer2	1.0	89
+trans-Cypermethrin_isomer2	cis-Cypermethrin_isomer2	0.8125582160899207	55
+cis-Cyfluthrin_isomer1	cis-Cypermethrin_isomer2	0.028892512778765405	21
+trans-Cyfluthrin_isomer1	cis-Cypermethrin_isomer2	0.05410890138533013	30
+cis-Cyfluthrin_isomer2	cis-Cypermethrin_isomer2	0.03640781513376886	31
+trans-Cyfluthrin_Isomer2	cis-Cypermethrin_isomer2	0.053864187552201966	34
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Cypermethrin_isomer2	0.00457778529861721	9
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Cypermethrin_isomer2	0.0019970249719945977	8
+Estragole	cis-Cypermethrin_isomer2	0.0006960669997992593	2
+Benzyl benzoate	cis-Cypermethrin_isomer2	0.0029176544426268184	4
+Benzyl cinnamate	cis-Cypermethrin_isomer2	0.007156939240799246	6
+Benzyl salicylate	cis-Cypermethrin_isomer2	0.00011459196236067942	1
+Camphor	cis-Cypermethrin_isomer2	0.0028116205436854104	3
+Eucalyptol	cis-Cypermethrin_isomer2	0.0027515266467970263	3
+Coumarin	cis-Cypermethrin_isomer2	0.00025232941806486753	2
+delta-Iraldeine	cis-Cypermethrin_isomer2	0.0005626605043325035	2
+Safrole	cis-Cypermethrin_isomer2	0.0050765399563874975	2
+Cashmeran	cis-Cypermethrin_isomer2	0.0009566762480662227	3
+Phantolide	cis-Cypermethrin_isomer2	0.0012101008089623738	2
+Iprovalicarb isomer 2	cis-Cypermethrin_isomer2	0.016390255554880984	6
+Propham	cis-Cypermethrin_isomer2	0.0029180436888432606	2
+Isoprocarb	cis-Cypermethrin_isomer2	0.0005944756553822271	1
+Linuron	cis-Cypermethrin_isomer2	0.005942095064500172	9
+Metobromuron	cis-Cypermethrin_isomer2	0.005155640255449663	5
+Monolinuron	cis-Cypermethrin_isomer2	0.003712200887405521	4
+Pirimicarb	cis-Cypermethrin_isomer2	0.00153031854275846	3
+Benalaxyl	cis-Cypermethrin_isomer2	0.008866247902750823	7
+Benzoximate	cis-Cypermethrin_isomer2	0.00423412684946186	5
+Boscalid	cis-Cypermethrin_isomer2	0.0039322936139267175	5
+Butafenacil	cis-Cypermethrin_isomer2	0.006698464113495687	1
+Myclobutanil	cis-Cypermethrin_isomer2	0.008675212676395096	6
+Oxadixyl	cis-Cypermethrin_isomer2	0.0064120914778903965	6
+Picoxystrobin	cis-Cypermethrin_isomer2	0.11236045135728488	18
+Piperonyl butoxide	cis-Cypermethrin_isomer2	0.0015693129777376517	2
+Rotenone	cis-Cypermethrin_isomer2	0.02404751504363078	18
+Enilconazole	cis-Cypermethrin_isomer2	0.0027017562427526873	8
+Acibenzolar-S-methyl	cis-Cypermethrin_isomer2	0.0022996035046355186	2
+Bupirimate	cis-Cypermethrin_isomer2	0.013222926626138847	12
+Buprofezin	cis-Cypermethrin_isomer2	0.023290505865315968	11
+Carboxin	cis-Cypermethrin_isomer2	0.0002719399874185579	2
+Ethofumesate	cis-Cypermethrin_isomer2	0.011514274385631943	9
+Fenamidone	cis-Cypermethrin_isomer2	0.09931273097453466	12
+Phenanthrene	trans-Cypermethrin_isomer2	0.0026133208327934793	1
+Anthracene	trans-Cypermethrin_isomer2	0.002524973892800016	1
+Acenaphthene	trans-Cypermethrin_isomer2	0.0004933384100329666	1
+para-Terphenyl	trans-Cypermethrin_isomer2	0.002010021145427756	3
+Benzo[b]naphtho[2,1-d]thiophene	trans-Cypermethrin_isomer2	0.0020291387988972723	2
+Dibenzanthracene	trans-Cypermethrin_isomer2	0.0019809102702171687	1
+Dicofol	trans-Cypermethrin_isomer2	7.205934412291985e-05	1
+Benzophenone	trans-Cypermethrin_isomer2	0.0008617151112408824	2
+4-Methylbenzophenone	trans-Cypermethrin_isomer2	0.0016159930336601647	3
+2,4,6-Tribromophenol	trans-Cypermethrin_isomer2	0.0019356714827925801	3
+2,6-Dichloro-4-nitroaniline	trans-Cypermethrin_isomer2	0.01115655896991165	6
+Triclosan	trans-Cypermethrin_isomer2	0.02561992485324013	11
+Drometrizole	trans-Cypermethrin_isomer2	0.03348039826387395	10
+Enzacamene	trans-Cypermethrin_isomer2	0.011208738523363255	12
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Cypermethrin_isomer2	0.015359771193126448	4
+Octrizole	trans-Cypermethrin_isomer2	0.002828405081132914	2
+1,2,7,9-Tetrachlorodibenzofuran	trans-Cypermethrin_isomer2	0.013612202131722371	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Cypermethrin_isomer2	0.006870995018416467	8
+2,4,6-Trichlorobiphenyl	trans-Cypermethrin_isomer2	0.004339172008657223	6
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	trans-Cypermethrin_isomer2	0.0033121499745499693	5
+Mirex	trans-Cypermethrin_isomer2	0.0005190933487369059	4
+beta-Hexachlorocyclohexane	trans-Cypermethrin_isomer2	0.026834877260504677	10
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Cypermethrin_isomer2	0.01449504911317908	9
+Lindane	trans-Cypermethrin_isomer2	0.016576862485183728	8
+delta-Hexachlorocyclohexane	trans-Cypermethrin_isomer2	0.01354231565841894	8
+epsilon-Hexachlorocyclohexane	trans-Cypermethrin_isomer2	0.01588612438345521	9
+Pentachlorobenzene	trans-Cypermethrin_isomer2	0.0016511464096730436	1
+Hexachlorobenzene	trans-Cypermethrin_isomer2	0.00020052478888964197	1
+2,4'-Dichlorodiphenyldichloroethylene	trans-Cypermethrin_isomer2	0.005969850919031922	6
+2,4'-Dichlorodiphenyldichloroethane	trans-Cypermethrin_isomer2	0.0038240362981561	8
+2,4'-Dichlorodiphenyltrichloroethane	trans-Cypermethrin_isomer2	0.020787192809675607	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Cypermethrin_isomer2	0.010622576131549093	6
+2,4,4'-Trichlorobiphenyl	trans-Cypermethrin_isomer2	0.0037729457414650627	5
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Cypermethrin_isomer2	0.0028993805501201396	6
+2,3',4,4',5-Pentachlorobiphenyl	trans-Cypermethrin_isomer2	0.004301774210808415	5
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Cypermethrin_isomer2	0.006279075717131612	8
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Cypermethrin_isomer2	0.006725812937401902	11
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Cypermethrin_isomer2	0.00645822093050123	9
+2,2',5,5'-Tetrachlorobiphenyl	trans-Cypermethrin_isomer2	0.003701526252007989	6
+2,3',4,6-Tetrachlorobiphenyl	trans-Cypermethrin_isomer2	0.003405585372489312	3
+2,3',5',6-Tetrachlorobiphenyl	trans-Cypermethrin_isomer2	0.0031796058073165945	3
+2,2',3,4',5-Pentachlorobiphenyl	trans-Cypermethrin_isomer2	0.0033618046707565427	9
+2,3,3',4,5-Pentachlorobiphenyl	trans-Cypermethrin_isomer2	0.0034848127079394856	5
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Cypermethrin_isomer2	0.003753254494955211	6
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Cypermethrin_isomer2	0.007190420090551083	8
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Cypermethrin_isomer2	0.007980376224524821	10
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Cypermethrin_isomer2	0.007646879454152594	8
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Cypermethrin_isomer2	0.005728391762963188	7
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Cypermethrin_isomer2	0.005081688289842749	6
+cis-Prallethrin	trans-Cypermethrin_isomer2	0.04916999319976155	8
+trans-Prallethrin	trans-Cypermethrin_isomer2	0.06983720325313171	16
+cis-Resmethrin	trans-Cypermethrin_isomer2	0.009846256433076699	9
+trans-Resmethrin	trans-Cypermethrin_isomer2	0.06848610077345639	11
+cis-Tetramethrin	trans-Cypermethrin_isomer2	0.04212977232081893	11
+trans-Tetramethrin	trans-Cypermethrin_isomer2	0.07357807016766678	10
+Bifenthrin	trans-Cypermethrin_isomer2	0.09562449300666306	8
+Fenpropathrin	trans-Cypermethrin_isomer2	0.07581389366846306	9
+cis-Phenothrin	trans-Cypermethrin_isomer2	0.02644927435128866	19
+trans-Phenothrin	trans-Cypermethrin_isomer2	0.022894219676013104	17
+cis-Cyphenothrin	trans-Cypermethrin_isomer2	0.1612319474285985	9
+Flucythrinate_isomer1	trans-Cypermethrin_isomer2	0.08718629414540395	9
+Flucythrinate_isomer2	trans-Cypermethrin_isomer2	0.09066568205030741	8
+cis-Fenvalerate	trans-Cypermethrin_isomer2	0.06043888357252171	18
+trans-Fenvalerate	trans-Cypermethrin_isomer2	0.07204257828034336	23
+Deltamethrin	trans-Cypermethrin_isomer2	0.12804917078465342	37
+Chlorpyrifos oxon	trans-Cypermethrin_isomer2	0.012906242567647698	11
+lambda-Cyhalothrin	trans-Cypermethrin_isomer2	0.2100465310793288	19
+Tefluthrin	trans-Cypermethrin_isomer2	0.018451258693572368	9
+Transfluthrin	trans-Cypermethrin_isomer2	0.04241180928718443	16
+cis-Permethrin	trans-Cypermethrin_isomer2	0.050799436148874534	19
+trans-Permethrin	trans-Cypermethrin_isomer2	0.06983656229077853	23
+cis-Allethrin	trans-Cypermethrin_isomer2	0.12734906922107375	10
+trans-Allethrin	trans-Cypermethrin_isomer2	0.04570719594017328	17
+cis-Cypermethrin_isomer1	trans-Cypermethrin_isomer2	0.7027534026537225	57
+trans-Cypermethrin_isomer1	trans-Cypermethrin_isomer2	0.1058593102375058	36
+cis-Cypermethrin_isomer2	trans-Cypermethrin_isomer2	0.8125582160899207	55
+trans-Cypermethrin_isomer2	trans-Cypermethrin_isomer2	1.0	138
+cis-Cyfluthrin_isomer1	trans-Cypermethrin_isomer2	0.1301472737090098	30
+trans-Cyfluthrin_isomer1	trans-Cypermethrin_isomer2	0.17317324142863907	35
+cis-Cyfluthrin_isomer2	trans-Cypermethrin_isomer2	0.04502700150326335	33
+trans-Cyfluthrin_Isomer2	trans-Cypermethrin_isomer2	0.07479144005129584	45
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Cypermethrin_isomer2	0.008655893296413131	11
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Cypermethrin_isomer2	0.004823454425853219	10
+Estragole	trans-Cypermethrin_isomer2	0.0020005520630751814	4
+Benzyl benzoate	trans-Cypermethrin_isomer2	0.0010927703324870638	2
+Benzyl cinnamate	trans-Cypermethrin_isomer2	0.013564851386720755	8
+Benzyl salicylate	trans-Cypermethrin_isomer2	0.0005614972256018095	2
+Camphor	trans-Cypermethrin_isomer2	0.0042421076959056735	3
+Eucalyptol	trans-Cypermethrin_isomer2	0.003586008897912118	3
+Coumarin	trans-Cypermethrin_isomer2	0.013944471452496988	3
+Limonene	trans-Cypermethrin_isomer2	0.0041255823137542995	2
+Isomethyl-alpha-ionone	trans-Cypermethrin_isomer2	0.007431660699277229	3
+delta-Iraldeine	trans-Cypermethrin_isomer2	0.015528696755503873	6
+Safrole	trans-Cypermethrin_isomer2	0.012695695091614266	3
+Cashmeran	trans-Cypermethrin_isomer2	0.0034063497505407193	7
+Celestolide	trans-Cypermethrin_isomer2	0.003598990675220583	5
+Phantolide	trans-Cypermethrin_isomer2	0.005871037877116501	7
+Iprovalicarb isomer 2	trans-Cypermethrin_isomer2	0.03805936841859941	4
+Propham	trans-Cypermethrin_isomer2	0.0014031102598200073	3
+Propoxur	trans-Cypermethrin_isomer2	0.046761844657101474	2
+Thiobencarb	trans-Cypermethrin_isomer2	0.011807576290502145	5
+Linuron	trans-Cypermethrin_isomer2	0.010569726845117594	9
+Metobromuron	trans-Cypermethrin_isomer2	0.011515898016071729	4
+Monolinuron	trans-Cypermethrin_isomer2	0.013735694105927784	6
+Pirimicarb	trans-Cypermethrin_isomer2	0.016190566969562892	4
+Benalaxyl	trans-Cypermethrin_isomer2	0.004029347426486155	6
+Benzoximate	trans-Cypermethrin_isomer2	0.04722086684272756	15
+Boscalid	trans-Cypermethrin_isomer2	0.0333430724566926	8
+Myclobutanil	trans-Cypermethrin_isomer2	0.004779369055553855	10
+Oxadixyl	trans-Cypermethrin_isomer2	0.043020688023729235	13
+Picoxystrobin	trans-Cypermethrin_isomer2	0.10385670599095569	19
+Piperonyl butoxide	trans-Cypermethrin_isomer2	0.002363616487124069	4
+Terbumeton	trans-Cypermethrin_isomer2	0.030397034424603637	5
+Rotenone	trans-Cypermethrin_isomer2	0.06805239163608003	30
+Enilconazole	trans-Cypermethrin_isomer2	0.0043262454779690335	11
+Acibenzolar-S-methyl	trans-Cypermethrin_isomer2	0.005496466884488894	1
+Bupirimate	trans-Cypermethrin_isomer2	0.008396518708330792	10
+Buprofezin	trans-Cypermethrin_isomer2	0.027944545464161544	17
+Carboxin	trans-Cypermethrin_isomer2	0.007981188249487193	6
+Ethofumesate	trans-Cypermethrin_isomer2	0.011392140739981982	7
+Fenamidone	trans-Cypermethrin_isomer2	0.06070353397555056	14
+Acenaphthene	cis-Cyfluthrin_isomer1	8.804981842426569e-05	1
+Fluoranthene	cis-Cyfluthrin_isomer1	0.001347873125947508	1
+Pyrene	cis-Cyfluthrin_isomer1	0.0015984461636635743	1
+Benzophenone	cis-Cyfluthrin_isomer1	7.751934913468617e-05	1
+4-Methylbenzophenone	cis-Cyfluthrin_isomer1	0.000331340325054666	1
+2,6-Dichloro-4-nitroaniline	cis-Cyfluthrin_isomer1	0.0032599270227408597	4
+Triclosan	cis-Cyfluthrin_isomer1	0.0708914666495079	7
+Drometrizole	cis-Cyfluthrin_isomer1	0.004307382911419934	2
+Enzacamene	cis-Cyfluthrin_isomer1	0.001473027568298317	3
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Cyfluthrin_isomer1	0.004098842958606397	3
+Octrizole	cis-Cyfluthrin_isomer1	0.0009252978571941116	1
+1,2,7,9-Tetrachlorodibenzofuran	cis-Cyfluthrin_isomer1	0.0019002010368141004	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	cis-Cyfluthrin_isomer1	0.020787965116416247	4
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	cis-Cyfluthrin_isomer1	0.0003885565953906805	1
+Mirex	cis-Cyfluthrin_isomer1	0.0002850950584613983	1
+beta-Hexachlorocyclohexane	cis-Cyfluthrin_isomer1	0.006431652840650618	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Cyfluthrin_isomer1	0.007542414118343652	6
+Lindane	cis-Cyfluthrin_isomer1	0.00809857936989508	6
+delta-Hexachlorocyclohexane	cis-Cyfluthrin_isomer1	0.008010198275749631	4
+epsilon-Hexachlorocyclohexane	cis-Cyfluthrin_isomer1	0.0072623710782211285	6
+Hexachlorobenzene	cis-Cyfluthrin_isomer1	0.0004709107475091876	1
+2,4'-Dichlorodiphenyldichloroethylene	cis-Cyfluthrin_isomer1	0.004240278316967024	6
+2,4'-Dichlorodiphenyldichloroethane	cis-Cyfluthrin_isomer1	0.004829769286043489	4
+2,4'-Dichlorodiphenyltrichloroethane	cis-Cyfluthrin_isomer1	0.0022259951758205336	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Cyfluthrin_isomer1	0.003037089974879912	2
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Cyfluthrin_isomer1	0.01873277308298508	2
+2,3',4,4',5-Pentachlorobiphenyl	cis-Cyfluthrin_isomer1	0.016966586999522113	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	cis-Cyfluthrin_isomer1	0.001836790556671297	4
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Cyfluthrin_isomer1	0.00253623645644178	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	cis-Cyfluthrin_isomer1	0.017428736453765355	4
+2,2',5,5'-Tetrachlorobiphenyl	cis-Cyfluthrin_isomer1	0.001104440279881497	3
+2,3',4,6-Tetrachlorobiphenyl	cis-Cyfluthrin_isomer1	0.0006025013533831203	1
+2,2',3,4',5-Pentachlorobiphenyl	cis-Cyfluthrin_isomer1	0.019555974680316543	6
+2,3,3',4,5-Pentachlorobiphenyl	cis-Cyfluthrin_isomer1	0.02256825295999762	3
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Cyfluthrin_isomer1	0.02465044679009247	4
+2,3',4,4',5',6-Hexachlorobiphenyl	cis-Cyfluthrin_isomer1	0.0084646213742446	5
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Cyfluthrin_isomer1	0.013301262684449854	7
+2,3,3',4',5',6-Hexachlorobiphenyl	cis-Cyfluthrin_isomer1	0.01041828670922557	5
+2,3,3',4',5,6-Hexachlorobiphenyl	cis-Cyfluthrin_isomer1	0.0019013916163734045	4
+2,3,3',4',5,5',6-Heptachlorobiphenyl	cis-Cyfluthrin_isomer1	0.019063188042600765	4
+cis-Prallethrin	cis-Cyfluthrin_isomer1	0.08013774489001832	4
+trans-Prallethrin	cis-Cyfluthrin_isomer1	0.04598018451735811	12
+cis-Resmethrin	cis-Cyfluthrin_isomer1	0.00810431048532811	3
+trans-Resmethrin	cis-Cyfluthrin_isomer1	0.0016451029146987738	7
+cis-Tetramethrin	cis-Cyfluthrin_isomer1	0.01295578304473631	8
+trans-Tetramethrin	cis-Cyfluthrin_isomer1	0.01289366456581464	4
+Bifenthrin	cis-Cyfluthrin_isomer1	0.11885444957533296	9
+Fenpropathrin	cis-Cyfluthrin_isomer1	0.02164402687673741	6
+cis-Phenothrin	cis-Cyfluthrin_isomer1	0.009481244174697215	9
+trans-Phenothrin	cis-Cyfluthrin_isomer1	0.00877948726007246	10
+cis-Cyphenothrin	cis-Cyfluthrin_isomer1	0.06003471256177523	5
+Flucythrinate_isomer1	cis-Cyfluthrin_isomer1	0.023287212273563423	9
+Flucythrinate_isomer2	cis-Cyfluthrin_isomer1	0.022101508648616923	6
+cis-Fenvalerate	cis-Cyfluthrin_isomer1	0.1423146687097737	15
+trans-Fenvalerate	cis-Cyfluthrin_isomer1	0.13969830887422446	18
+Deltamethrin	cis-Cyfluthrin_isomer1	0.0441204367336613	15
+Chlorpyrifos oxon	cis-Cyfluthrin_isomer1	0.011629610714520995	9
+lambda-Cyhalothrin	cis-Cyfluthrin_isomer1	0.02640287288114007	13
+Tefluthrin	cis-Cyfluthrin_isomer1	0.011689294939302715	9
+Transfluthrin	cis-Cyfluthrin_isomer1	0.11410822796892452	11
+cis-Permethrin	cis-Cyfluthrin_isomer1	0.010948751834426562	5
+trans-Permethrin	cis-Cyfluthrin_isomer1	0.012677823475826928	7
+cis-Allethrin	cis-Cyfluthrin_isomer1	0.034049130018089895	7
+trans-Allethrin	cis-Cyfluthrin_isomer1	0.050451824821608426	10
+cis-Cypermethrin_isomer1	cis-Cyfluthrin_isomer1	0.057643008900523804	19
+trans-Cypermethrin_isomer1	cis-Cyfluthrin_isomer1	0.07173890112586317	24
+cis-Cypermethrin_isomer2	cis-Cyfluthrin_isomer1	0.028892512778765405	21
+trans-Cypermethrin_isomer2	cis-Cyfluthrin_isomer1	0.1301472737090098	30
+cis-Cyfluthrin_isomer1	cis-Cyfluthrin_isomer1	1.0	66
+trans-Cyfluthrin_isomer1	cis-Cyfluthrin_isomer1	0.9697064639441062	45
+cis-Cyfluthrin_isomer2	cis-Cyfluthrin_isomer1	0.041350087249133395	19
+trans-Cyfluthrin_Isomer2	cis-Cyfluthrin_isomer1	0.05006241437606306	24
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Cyfluthrin_isomer1	0.04587905717248345	5
+Estragole	cis-Cyfluthrin_isomer1	0.0003721822384763184	2
+Benzyl cinnamate	cis-Cyfluthrin_isomer1	6.0121181944096734e-05	1
+Camphor	cis-Cyfluthrin_isomer1	0.0006923737932676019	2
+Eucalyptol	cis-Cyfluthrin_isomer1	0.0009665529730205312	1
+Coumarin	cis-Cyfluthrin_isomer1	0.002421083169310287	1
+Limonene	cis-Cyfluthrin_isomer1	0.0011572796286737825	2
+Isomethyl-alpha-ionone	cis-Cyfluthrin_isomer1	0.0012430648360951763	1
+delta-Iraldeine	cis-Cyfluthrin_isomer1	0.0006352745827380163	2
+Safrole	cis-Cyfluthrin_isomer1	0.0042382407186927415	2
+Cashmeran	cis-Cyfluthrin_isomer1	0.00029496935187832077	2
+Celestolide	cis-Cyfluthrin_isomer1	0.00022571599815472107	2
+Phantolide	cis-Cyfluthrin_isomer1	0.0005552094848142462	2
+Iprovalicarb isomer 2	cis-Cyfluthrin_isomer1	0.020371335237425736	10
+Propham	cis-Cyfluthrin_isomer1	0.0002142132359326909	1
+Propoxur	cis-Cyfluthrin_isomer1	0.008108460722096152	1
+Thiobencarb	cis-Cyfluthrin_isomer1	0.005434694303004758	1
+Linuron	cis-Cyfluthrin_isomer1	0.016169438492579864	9
+Metobromuron	cis-Cyfluthrin_isomer1	0.006419300358621929	5
+Monolinuron	cis-Cyfluthrin_isomer1	0.007261793569238668	4
+Pirimicarb	cis-Cyfluthrin_isomer1	0.0006191237816246069	2
+Benalaxyl	cis-Cyfluthrin_isomer1	0.01699756059465073	3
+Benzoximate	cis-Cyfluthrin_isomer1	0.015097848372574928	10
+Boscalid	cis-Cyfluthrin_isomer1	0.28053466643595654	10
+Butafenacil	cis-Cyfluthrin_isomer1	0.006819958219577352	2
+Myclobutanil	cis-Cyfluthrin_isomer1	0.005422887109621234	5
+Oxadixyl	cis-Cyfluthrin_isomer1	0.01586118882752234	7
+Picoxystrobin	cis-Cyfluthrin_isomer1	0.13863712480673074	20
+Piperonyl butoxide	cis-Cyfluthrin_isomer1	0.001481213198538706	2
+Terbumeton	cis-Cyfluthrin_isomer1	0.0052829602961670325	2
+Rotenone	cis-Cyfluthrin_isomer1	0.2764484616751645	11
+Enilconazole	cis-Cyfluthrin_isomer1	0.009933346131861564	7
+Bupirimate	cis-Cyfluthrin_isomer1	0.019082769637682337	8
+Buprofezin	cis-Cyfluthrin_isomer1	0.020809660700680608	8
+Ethofumesate	cis-Cyfluthrin_isomer1	0.061345238857155066	4
+Fenamidone	cis-Cyfluthrin_isomer1	0.002741342514267584	9
+Benzo[b]naphtho[2,1-d]thiophene	trans-Cyfluthrin_isomer1	0.0013618263342986545	1
+4-Methylbenzophenone	trans-Cyfluthrin_isomer1	0.00013530926180626098	1
+2,6-Dichloro-4-nitroaniline	trans-Cyfluthrin_isomer1	0.0005722914499201111	1
+Triclosan	trans-Cyfluthrin_isomer1	0.07645517083591466	8
+Drometrizole	trans-Cyfluthrin_isomer1	0.00534888554573295	2
+Enzacamene	trans-Cyfluthrin_isomer1	0.0005202490737397495	3
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Cyfluthrin_isomer1	0.004060755212972465	3
+Octrizole	trans-Cyfluthrin_isomer1	0.0009032635780227953	1
+1,2,7,9-Tetrachlorodibenzofuran	trans-Cyfluthrin_isomer1	0.0010934495591789061	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	trans-Cyfluthrin_isomer1	0.018816303640700995	2
+beta-Hexachlorocyclohexane	trans-Cyfluthrin_isomer1	0.00947427575296855	7
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Cyfluthrin_isomer1	0.007466422899956844	9
+Lindane	trans-Cyfluthrin_isomer1	0.008416068132798105	9
+delta-Hexachlorocyclohexane	trans-Cyfluthrin_isomer1	0.00798166968350657	7
+epsilon-Hexachlorocyclohexane	trans-Cyfluthrin_isomer1	0.007749485783142571	10
+2,4'-Dichlorodiphenyldichloroethylene	trans-Cyfluthrin_isomer1	0.0043982006299785655	6
+2,4'-Dichlorodiphenyldichloroethane	trans-Cyfluthrin_isomer1	0.004499134692494162	3
+2,4'-Dichlorodiphenyltrichloroethane	trans-Cyfluthrin_isomer1	0.0017838923718617701	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Cyfluthrin_isomer1	0.003326702912372865	2
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Cyfluthrin_isomer1	0.01596316155188344	3
+2,3',4,4',5-Pentachlorobiphenyl	trans-Cyfluthrin_isomer1	0.01479803522602944	3
+2,2',3,4,4',5'-Hexachlorobiphenyl	trans-Cyfluthrin_isomer1	0.0006996509103575553	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Cyfluthrin_isomer1	0.0009332022606898163	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	trans-Cyfluthrin_isomer1	0.015505363506760825	2
+2,2',5,5'-Tetrachlorobiphenyl	trans-Cyfluthrin_isomer1	0.0004008809315960976	1
+2,3',4,6-Tetrachlorobiphenyl	trans-Cyfluthrin_isomer1	0.0005495741893169517	1
+2,2',3,4',5-Pentachlorobiphenyl	trans-Cyfluthrin_isomer1	0.01606884067429175	4
+2,3,3',4,5-Pentachlorobiphenyl	trans-Cyfluthrin_isomer1	0.018440624788487247	2
+3,3',4,5,5'-Pentachlorobiphenyl	trans-Cyfluthrin_isomer1	0.020150965371930257	2
+2,3',4,4',5',6-Hexachlorobiphenyl	trans-Cyfluthrin_isomer1	0.006367031309624978	2
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Cyfluthrin_isomer1	0.010043379061470237	2
+2,3,3',4',5',6-Hexachlorobiphenyl	trans-Cyfluthrin_isomer1	0.007556154631441026	3
+2,3,3',4',5,6-Hexachlorobiphenyl	trans-Cyfluthrin_isomer1	0.0005090842284250595	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	trans-Cyfluthrin_isomer1	0.017171184271995543	2
+cis-Prallethrin	trans-Cyfluthrin_isomer1	0.0677580258723514	5
+trans-Prallethrin	trans-Cyfluthrin_isomer1	0.04913175479830969	12
+cis-Resmethrin	trans-Cyfluthrin_isomer1	0.010412854397123392	9
+trans-Resmethrin	trans-Cyfluthrin_isomer1	0.0007018494048468998	3
+cis-Tetramethrin	trans-Cyfluthrin_isomer1	0.017630453898481453	9
+trans-Tetramethrin	trans-Cyfluthrin_isomer1	0.020535408588656223	9
+Bifenthrin	trans-Cyfluthrin_isomer1	0.09606788781740144	11
+Fenpropathrin	trans-Cyfluthrin_isomer1	0.018465357705041735	8
+cis-Phenothrin	trans-Cyfluthrin_isomer1	0.010827624064185729	11
+trans-Phenothrin	trans-Cyfluthrin_isomer1	0.008623814964441841	11
+cis-Cyphenothrin	trans-Cyfluthrin_isomer1	0.037738605001364986	8
+Flucythrinate_isomer1	trans-Cyfluthrin_isomer1	0.022576143621404542	12
+Flucythrinate_isomer2	trans-Cyfluthrin_isomer1	0.02134432263807131	11
+cis-Fenvalerate	trans-Cyfluthrin_isomer1	0.14988245167749073	19
+trans-Fenvalerate	trans-Cyfluthrin_isomer1	0.14192622503430288	21
+Deltamethrin	trans-Cyfluthrin_isomer1	0.06082050281256534	19
+Chlorpyrifos oxon	trans-Cyfluthrin_isomer1	0.009743807584707484	8
+lambda-Cyhalothrin	trans-Cyfluthrin_isomer1	0.06147440478875652	16
+Tefluthrin	trans-Cyfluthrin_isomer1	0.027491336761631947	14
+Transfluthrin	trans-Cyfluthrin_isomer1	0.16729011059104631	13
+cis-Permethrin	trans-Cyfluthrin_isomer1	0.023210184940466352	10
+trans-Permethrin	trans-Cyfluthrin_isomer1	0.026884574660060372	14
+cis-Allethrin	trans-Cyfluthrin_isomer1	0.027298101463198686	6
+trans-Allethrin	trans-Cyfluthrin_isomer1	0.0410698099052894	12
+cis-Cypermethrin_isomer1	trans-Cyfluthrin_isomer1	0.09656857621866136	32
+trans-Cypermethrin_isomer1	trans-Cyfluthrin_isomer1	0.09174146313633634	24
+cis-Cypermethrin_isomer2	trans-Cyfluthrin_isomer1	0.05410890138533013	30
+trans-Cypermethrin_isomer2	trans-Cyfluthrin_isomer1	0.17317324142863907	35
+cis-Cyfluthrin_isomer1	trans-Cyfluthrin_isomer1	0.9697064639441062	45
+trans-Cyfluthrin_isomer1	trans-Cyfluthrin_isomer1	1.0	77
+cis-Cyfluthrin_isomer2	trans-Cyfluthrin_isomer1	0.06135143944831562	20
+trans-Cyfluthrin_Isomer2	trans-Cyfluthrin_isomer1	0.05390250680229035	30
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Cyfluthrin_isomer1	0.04120569807930349	3
+Benzyl benzoate	trans-Cyfluthrin_isomer1	0.0003845615185196657	1
+Benzyl cinnamate	trans-Cyfluthrin_isomer1	0.00018172720195627998	1
+Iprovalicarb isomer 2	trans-Cyfluthrin_isomer1	0.015333487640707131	8
+Thiobencarb	trans-Cyfluthrin_isomer1	0.009958450870986735	2
+Linuron	trans-Cyfluthrin_isomer1	0.010382820139861684	5
+Metobromuron	trans-Cyfluthrin_isomer1	0.00010181826852271709	1
+Benalaxyl	trans-Cyfluthrin_isomer1	0.022515201619533527	6
+Benzoximate	trans-Cyfluthrin_isomer1	0.020443429901188647	9
+Boscalid	trans-Cyfluthrin_isomer1	0.35915346440146323	13
+Butafenacil	trans-Cyfluthrin_isomer1	0.005978635635842923	2
+Myclobutanil	trans-Cyfluthrin_isomer1	0.006142110109969807	8
+Oxadixyl	trans-Cyfluthrin_isomer1	0.025296735448969546	11
+Picoxystrobin	trans-Cyfluthrin_isomer1	0.151384384167924	21
+Piperonyl butoxide	trans-Cyfluthrin_isomer1	0.001790199654284696	4
+Rotenone	trans-Cyfluthrin_isomer1	0.3409351359584072	14
+Enilconazole	trans-Cyfluthrin_isomer1	0.009807240941263007	8
+Bupirimate	trans-Cyfluthrin_isomer1	0.011690336403062607	11
+Buprofezin	trans-Cyfluthrin_isomer1	0.027290666142612652	13
+Ethofumesate	trans-Cyfluthrin_isomer1	0.05211529208643984	6
+Fenamidone	trans-Cyfluthrin_isomer1	0.00460623189175496	6
+Perylene	cis-Cyfluthrin_isomer2	0.015875450516702534	2
+Phenanthrene	cis-Cyfluthrin_isomer2	0.015656157447186656	3
+Anthracene	cis-Cyfluthrin_isomer2	0.01627220118565047	3
+Acenaphthene	cis-Cyfluthrin_isomer2	0.007498355082473736	1
+Fluoranthene	cis-Cyfluthrin_isomer2	0.014248267892251537	1
+Pyrene	cis-Cyfluthrin_isomer2	0.01365964728514505	1
+para-Terphenyl	cis-Cyfluthrin_isomer2	0.011963003489671777	2
+Benzo[b]naphtho[2,1-d]thiophene	cis-Cyfluthrin_isomer2	0.01606791184055903	3
+2,3-Benzofluorene	cis-Cyfluthrin_isomer2	0.0009384225559794164	1
+Benzofluoranthene	cis-Cyfluthrin_isomer2	0.01567138060698104	2
+Benzo(k)fluoranthene	cis-Cyfluthrin_isomer2	0.015564459811668157	2
+Indeno[1,2,3-cd]pyrene	cis-Cyfluthrin_isomer2	0.012764090797328964	1
+Dibenzanthracene	cis-Cyfluthrin_isomer2	0.015039317004137553	3
+Dicofol	cis-Cyfluthrin_isomer2	0.00048806197903826775	1
+Benzophenone	cis-Cyfluthrin_isomer2	0.0015536515685051799	3
+4-Methylbenzophenone	cis-Cyfluthrin_isomer2	0.0008313835353004529	4
+2,4,6-Tribromophenol	cis-Cyfluthrin_isomer2	0.0007538435822843642	1
+2,6-Dichloro-4-nitroaniline	cis-Cyfluthrin_isomer2	0.0011056218380623164	1
+1-Methylphenanthrene	cis-Cyfluthrin_isomer2	0.0044829556775236225	2
+Triclosan	cis-Cyfluthrin_isomer2	0.00016856818152649955	1
+Drometrizole	cis-Cyfluthrin_isomer2	0.0069299307652387464	4
+Enzacamene	cis-Cyfluthrin_isomer2	0.008981344433003491	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	cis-Cyfluthrin_isomer2	0.015477346049463481	9
+Octrizole	cis-Cyfluthrin_isomer2	0.01527981078331158	3
+1,2,7,9-Tetrachlorodibenzofuran	cis-Cyfluthrin_isomer2	0.0013910508104265477	1
+beta-Hexachlorocyclohexane	cis-Cyfluthrin_isomer2	0.022185626984465353	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	cis-Cyfluthrin_isomer2	0.0045924181637535585	7
+Lindane	cis-Cyfluthrin_isomer2	0.005280372685118787	6
+delta-Hexachlorocyclohexane	cis-Cyfluthrin_isomer2	0.004373544502134925	7
+epsilon-Hexachlorocyclohexane	cis-Cyfluthrin_isomer2	0.004633806765960897	6
+2,4'-Dichlorodiphenyldichloroethylene	cis-Cyfluthrin_isomer2	0.0016712480763170464	2
+2,4'-Dichlorodiphenyldichloroethane	cis-Cyfluthrin_isomer2	0.002759543039115335	7
+2,4'-Dichlorodiphenyltrichloroethane	cis-Cyfluthrin_isomer2	0.0018097687914850253	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	cis-Cyfluthrin_isomer2	0.000624882037830874	1
+2,2',4,5,5'-Pentachlorobiphenyl	cis-Cyfluthrin_isomer2	0.00024288870715187194	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	cis-Cyfluthrin_isomer2	0.001375503454367576	3
+2,2',5,5'-Tetrachlorobiphenyl	cis-Cyfluthrin_isomer2	0.0009519261875319616	1
+2,3',4,6-Tetrachlorobiphenyl	cis-Cyfluthrin_isomer2	0.0014019456316427092	2
+2,3',5',6-Tetrachlorobiphenyl	cis-Cyfluthrin_isomer2	0.001117296525683451	1
+2,2',3,4',5-Pentachlorobiphenyl	cis-Cyfluthrin_isomer2	0.00021510173833741482	1
+2,3,3',4,5-Pentachlorobiphenyl	cis-Cyfluthrin_isomer2	0.000442819897349872	1
+3,3',4,5,5'-Pentachlorobiphenyl	cis-Cyfluthrin_isomer2	0.00028592572069745747	1
+2,3,3',4,5,6-Hexachlorobiphenyl	cis-Cyfluthrin_isomer2	0.0004881431813506673	2
+cis-Prallethrin	cis-Cyfluthrin_isomer2	0.002220123357369386	3
+trans-Prallethrin	cis-Cyfluthrin_isomer2	0.037664824416538525	12
+cis-Resmethrin	cis-Cyfluthrin_isomer2	0.02871807054081071	15
+trans-Resmethrin	cis-Cyfluthrin_isomer2	0.0018429818698026978	2
+cis-Tetramethrin	cis-Cyfluthrin_isomer2	0.0052033706454857175	6
+trans-Tetramethrin	cis-Cyfluthrin_isomer2	0.0070342195242616605	5
+Bifenthrin	cis-Cyfluthrin_isomer2	0.0031005624039978155	3
+Fenpropathrin	cis-Cyfluthrin_isomer2	0.05501953687700172	14
+cis-Phenothrin	cis-Cyfluthrin_isomer2	0.006311293619441566	5
+trans-Phenothrin	cis-Cyfluthrin_isomer2	0.0059490173092945475	6
+cis-Cyphenothrin	cis-Cyfluthrin_isomer2	0.04654290256255628	21
+Flucythrinate_isomer1	cis-Cyfluthrin_isomer2	0.0702301145006989	20
+Flucythrinate_isomer2	cis-Cyfluthrin_isomer2	0.07839268097708234	15
+cis-Fenvalerate	cis-Cyfluthrin_isomer2	0.038647218794160755	19
+trans-Fenvalerate	cis-Cyfluthrin_isomer2	0.04742634902104044	26
+Deltamethrin	cis-Cyfluthrin_isomer2	0.06540034799529876	34
+Chlorpyrifos oxon	cis-Cyfluthrin_isomer2	0.0018028522795599583	3
+lambda-Cyhalothrin	cis-Cyfluthrin_isomer2	0.30370605881410573	18
+Tefluthrin	cis-Cyfluthrin_isomer2	0.019241124849666592	8
+Transfluthrin	cis-Cyfluthrin_isomer2	0.021328391914682606	11
+cis-Permethrin	cis-Cyfluthrin_isomer2	0.0364094799823164	11
+trans-Permethrin	cis-Cyfluthrin_isomer2	0.03778010139169549	12
+cis-Allethrin	cis-Cyfluthrin_isomer2	0.01076493881509002	5
+trans-Allethrin	cis-Cyfluthrin_isomer2	0.04731224442380367	9
+cis-Cypermethrin_isomer1	cis-Cyfluthrin_isomer2	0.028151185399461254	23
+trans-Cypermethrin_isomer1	cis-Cyfluthrin_isomer2	0.013573335489337424	17
+cis-Cypermethrin_isomer2	cis-Cyfluthrin_isomer2	0.03640781513376886	31
+trans-Cypermethrin_isomer2	cis-Cyfluthrin_isomer2	0.04502700150326335	33
+cis-Cyfluthrin_isomer1	cis-Cyfluthrin_isomer2	0.041350087249133395	19
+trans-Cyfluthrin_isomer1	cis-Cyfluthrin_isomer2	0.06135143944831562	20
+cis-Cyfluthrin_isomer2	cis-Cyfluthrin_isomer2	1.0	87
+trans-Cyfluthrin_Isomer2	cis-Cyfluthrin_isomer2	0.04510981963196916	29
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	cis-Cyfluthrin_isomer2	0.006913857077271984	1
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	cis-Cyfluthrin_isomer2	0.010706464078040564	2
+Estragole	cis-Cyfluthrin_isomer2	0.004394783483099114	4
+Benzyl cinnamate	cis-Cyfluthrin_isomer2	0.0015805911841243764	3
+Benzyl salicylate	cis-Cyfluthrin_isomer2	0.00011227066087380491	1
+Camphor	cis-Cyfluthrin_isomer2	0.005926319710424498	2
+Eucalyptol	cis-Cyfluthrin_isomer2	0.0013469017496556932	2
+Limonene	cis-Cyfluthrin_isomer2	0.00017192968811251708	1
+Isomethyl-alpha-ionone	cis-Cyfluthrin_isomer2	0.01219956025219407	1
+delta-Iraldeine	cis-Cyfluthrin_isomer2	0.002071621384774734	5
+Safrole	cis-Cyfluthrin_isomer2	0.0060098286591947405	3
+Cashmeran	cis-Cyfluthrin_isomer2	0.004106020651114194	6
+Celestolide	cis-Cyfluthrin_isomer2	0.006301405228036396	2
+Phantolide	cis-Cyfluthrin_isomer2	0.0016290762390850121	3
+Iprovalicarb isomer 2	cis-Cyfluthrin_isomer2	0.00016324475572054622	1
+Propham	cis-Cyfluthrin_isomer2	0.021956193241937157	1
+Thiobencarb	cis-Cyfluthrin_isomer2	0.0032549186166274517	2
+Isoprocarb	cis-Cyfluthrin_isomer2	0.0023080099833259924	1
+Linuron	cis-Cyfluthrin_isomer2	0.009448765707633443	4
+Metobromuron	cis-Cyfluthrin_isomer2	0.014384271971332664	3
+Monolinuron	cis-Cyfluthrin_isomer2	0.007039130696818202	3
+Pirimicarb	cis-Cyfluthrin_isomer2	0.0037459159526316414	3
+Benalaxyl	cis-Cyfluthrin_isomer2	0.015625415939106678	12
+Benzoximate	cis-Cyfluthrin_isomer2	0.01321130021882756	5
+Boscalid	cis-Cyfluthrin_isomer2	0.03552423579377475	7
+Butafenacil	cis-Cyfluthrin_isomer2	0.007504582203693869	5
+Myclobutanil	cis-Cyfluthrin_isomer2	0.005169226012402356	5
+Oxadixyl	cis-Cyfluthrin_isomer2	0.021374067593272563	7
+Picoxystrobin	cis-Cyfluthrin_isomer2	0.05479211712827363	16
+Piperonyl butoxide	cis-Cyfluthrin_isomer2	0.005893492511007413	9
+Terbumeton	cis-Cyfluthrin_isomer2	0.005922906480003147	3
+Rotenone	cis-Cyfluthrin_isomer2	0.06386681554381111	20
+Enilconazole	cis-Cyfluthrin_isomer2	0.002639460418143608	3
+Bupirimate	cis-Cyfluthrin_isomer2	0.01841938311642168	11
+Buprofezin	cis-Cyfluthrin_isomer2	0.062070820557049565	13
+Carboxin	cis-Cyfluthrin_isomer2	0.0014272179770020378	2
+Ethofumesate	cis-Cyfluthrin_isomer2	0.007261506514689489	6
+Fenamidone	cis-Cyfluthrin_isomer2	0.013560322081058994	12
+Perylene	trans-Cyfluthrin_Isomer2	0.0057284317883735565	1
+Phenanthrene	trans-Cyfluthrin_Isomer2	0.0009152135399725158	1
+Anthracene	trans-Cyfluthrin_Isomer2	0.0011121535655823926	1
+Acenaphthene	trans-Cyfluthrin_Isomer2	0.00019766235664414814	1
+Fluoranthene	trans-Cyfluthrin_Isomer2	0.0008020282047574759	1
+Pyrene	trans-Cyfluthrin_Isomer2	0.0008425074951576481	1
+para-Terphenyl	trans-Cyfluthrin_Isomer2	0.0022153615967675884	2
+Benzo[b]naphtho[2,1-d]thiophene	trans-Cyfluthrin_Isomer2	0.0016989640305752015	1
+Benzofluoranthene	trans-Cyfluthrin_Isomer2	0.007634945528995187	1
+Benzo(k)fluoranthene	trans-Cyfluthrin_Isomer2	0.0045282892377611645	1
+Dicofol	trans-Cyfluthrin_Isomer2	0.0006042208870608913	1
+4-Methylbenzophenone	trans-Cyfluthrin_Isomer2	0.000979051677615082	1
+2,4,6-Tribromophenol	trans-Cyfluthrin_Isomer2	0.0003460628759717886	1
+2,6-Dichloro-4-nitroaniline	trans-Cyfluthrin_Isomer2	0.00125202945793276	2
+1-Methylphenanthrene	trans-Cyfluthrin_Isomer2	0.000210299304749085	1
+Triclosan	trans-Cyfluthrin_Isomer2	0.002993307844591993	3
+Drometrizole	trans-Cyfluthrin_Isomer2	0.00833499984873347	2
+Enzacamene	trans-Cyfluthrin_Isomer2	0.011907368942191063	13
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	trans-Cyfluthrin_Isomer2	0.019284132054496375	11
+Octrizole	trans-Cyfluthrin_Isomer2	0.018488175920757015	5
+1,2,7,9-Tetrachlorodibenzofuran	trans-Cyfluthrin_Isomer2	0.0007986290986987625	1
+2,4,6-Trichlorobiphenyl	trans-Cyfluthrin_Isomer2	0.004456202297773032	4
+beta-Hexachlorocyclohexane	trans-Cyfluthrin_Isomer2	0.015028584488675521	6
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	trans-Cyfluthrin_Isomer2	0.004002864823059021	6
+Lindane	trans-Cyfluthrin_Isomer2	0.00482967219010524	6
+delta-Hexachlorocyclohexane	trans-Cyfluthrin_Isomer2	0.0033256398037457284	5
+epsilon-Hexachlorocyclohexane	trans-Cyfluthrin_Isomer2	0.003223025199908355	5
+Pentachlorobenzene	trans-Cyfluthrin_Isomer2	0.002404315502196167	1
+2,4'-Dichlorodiphenyldichloroethylene	trans-Cyfluthrin_Isomer2	0.0011562642251994628	4
+2,4'-Dichlorodiphenyldichloroethane	trans-Cyfluthrin_Isomer2	0.0036316998623170246	8
+2,4'-Dichlorodiphenyltrichloroethane	trans-Cyfluthrin_Isomer2	0.0011412833242307266	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	trans-Cyfluthrin_Isomer2	0.0014703361585723359	1
+2,4,4'-Trichlorobiphenyl	trans-Cyfluthrin_Isomer2	0.004295429786916825	5
+2,2',4,5,5'-Pentachlorobiphenyl	trans-Cyfluthrin_Isomer2	0.00012467903865016918	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	trans-Cyfluthrin_Isomer2	0.0007722778329138658	2
+2,2',5,5'-Tetrachlorobiphenyl	trans-Cyfluthrin_Isomer2	0.0007032371569770416	3
+2,3',4,6-Tetrachlorobiphenyl	trans-Cyfluthrin_Isomer2	0.0005748551931079619	2
+2,3',5',6-Tetrachlorobiphenyl	trans-Cyfluthrin_Isomer2	0.0003801039424022657	1
+2,3,3',4,5,6-Hexachlorobiphenyl	trans-Cyfluthrin_Isomer2	0.0003248798759879069	2
+cis-Prallethrin	trans-Cyfluthrin_Isomer2	0.0013587727046320513	4
+trans-Prallethrin	trans-Cyfluthrin_Isomer2	0.04684630597210184	11
+cis-Resmethrin	trans-Cyfluthrin_Isomer2	0.020447594571578555	15
+trans-Resmethrin	trans-Cyfluthrin_Isomer2	0.00034187486885096035	2
+cis-Tetramethrin	trans-Cyfluthrin_Isomer2	0.016658813092193626	9
+trans-Tetramethrin	trans-Cyfluthrin_Isomer2	0.017918024196362032	8
+Bifenthrin	trans-Cyfluthrin_Isomer2	0.010356294439350579	6
+Fenpropathrin	trans-Cyfluthrin_Isomer2	0.027533459158149903	9
+cis-Phenothrin	trans-Cyfluthrin_Isomer2	0.00010295104276116972	1
+cis-Cyphenothrin	trans-Cyfluthrin_Isomer2	0.1418605769240884	19
+Flucythrinate_isomer1	trans-Cyfluthrin_Isomer2	0.024730772499088966	21
+Flucythrinate_isomer2	trans-Cyfluthrin_Isomer2	0.015890973924154436	17
+cis-Fenvalerate	trans-Cyfluthrin_Isomer2	0.04981204053756007	22
+trans-Fenvalerate	trans-Cyfluthrin_Isomer2	0.055415214061762946	27
+Deltamethrin	trans-Cyfluthrin_Isomer2	0.0682798425494421	40
+Chlorpyrifos oxon	trans-Cyfluthrin_Isomer2	0.003169787452203965	4
+lambda-Cyhalothrin	trans-Cyfluthrin_Isomer2	0.020044489469728224	16
+Tefluthrin	trans-Cyfluthrin_Isomer2	0.05138087988859834	12
+Transfluthrin	trans-Cyfluthrin_Isomer2	0.01609180399012622	12
+cis-Permethrin	trans-Cyfluthrin_Isomer2	0.06598064349199134	9
+trans-Permethrin	trans-Cyfluthrin_Isomer2	0.07409325196128927	11
+cis-Allethrin	trans-Cyfluthrin_Isomer2	0.013066068596151758	2
+trans-Allethrin	trans-Cyfluthrin_Isomer2	0.11355789834276933	9
+cis-Cypermethrin_isomer1	trans-Cyfluthrin_Isomer2	0.04038332281460292	29
+trans-Cypermethrin_isomer1	trans-Cyfluthrin_Isomer2	0.052177680214801424	26
+cis-Cypermethrin_isomer2	trans-Cyfluthrin_Isomer2	0.053864187552201966	34
+trans-Cypermethrin_isomer2	trans-Cyfluthrin_Isomer2	0.07479144005129584	45
+cis-Cyfluthrin_isomer1	trans-Cyfluthrin_Isomer2	0.05006241437606306	24
+trans-Cyfluthrin_isomer1	trans-Cyfluthrin_Isomer2	0.05390250680229035	30
+cis-Cyfluthrin_isomer2	trans-Cyfluthrin_Isomer2	0.04510981963196916	29
+trans-Cyfluthrin_Isomer2	trans-Cyfluthrin_Isomer2	1.0	102
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	trans-Cyfluthrin_Isomer2	0.0008218282353834337	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	trans-Cyfluthrin_Isomer2	0.0002369931366283095	2
+Estragole	trans-Cyfluthrin_Isomer2	0.0027931430271667984	4
+Benzyl benzoate	trans-Cyfluthrin_Isomer2	0.0006011090253625821	2
+Benzyl cinnamate	trans-Cyfluthrin_Isomer2	0.004483552901167823	5
+Camphor	trans-Cyfluthrin_Isomer2	0.006158105819397014	4
+Eucalyptol	trans-Cyfluthrin_Isomer2	0.004150646348184239	6
+Coumarin	trans-Cyfluthrin_Isomer2	0.00014194106651877533	1
+Limonene	trans-Cyfluthrin_Isomer2	0.0036700469861672986	2
+Isomethyl-alpha-ionone	trans-Cyfluthrin_Isomer2	0.01566965523740245	4
+delta-Iraldeine	trans-Cyfluthrin_Isomer2	0.016547727933475524	7
+Safrole	trans-Cyfluthrin_Isomer2	0.0020403919393158134	3
+Cashmeran	trans-Cyfluthrin_Isomer2	0.008275359796901664	10
+Celestolide	trans-Cyfluthrin_Isomer2	0.011611471103683147	6
+Phantolide	trans-Cyfluthrin_Isomer2	0.007453065698396423	7
+Iprovalicarb isomer 2	trans-Cyfluthrin_Isomer2	0.001585013858550795	1
+Propham	trans-Cyfluthrin_Isomer2	0.0065012055263816045	3
+Propoxur	trans-Cyfluthrin_Isomer2	0.0016822518341005415	1
+Thiobencarb	trans-Cyfluthrin_Isomer2	0.00016656479548227398	1
+Isoprocarb	trans-Cyfluthrin_Isomer2	0.002455239429859913	2
+Linuron	trans-Cyfluthrin_Isomer2	0.009641236628492419	7
+Metobromuron	trans-Cyfluthrin_Isomer2	0.010632031996992088	4
+Monolinuron	trans-Cyfluthrin_Isomer2	0.015199451421259842	6
+Pirimicarb	trans-Cyfluthrin_Isomer2	0.004071313128892921	4
+Benalaxyl	trans-Cyfluthrin_Isomer2	0.0029851373392987264	3
+Benzoximate	trans-Cyfluthrin_Isomer2	0.03712867401059896	8
+Boscalid	trans-Cyfluthrin_Isomer2	0.10624362004600992	8
+Butafenacil	trans-Cyfluthrin_Isomer2	0.002965232890159789	3
+Myclobutanil	trans-Cyfluthrin_Isomer2	0.007080838423572243	10
+Oxadixyl	trans-Cyfluthrin_Isomer2	0.03146078786624524	6
+Picoxystrobin	trans-Cyfluthrin_Isomer2	0.17058233412716656	21
+Piperonyl butoxide	trans-Cyfluthrin_Isomer2	0.025247060247147478	8
+Terbumeton	trans-Cyfluthrin_Isomer2	0.007835385354702	6
+Rotenone	trans-Cyfluthrin_Isomer2	0.08097112950004505	18
+Enilconazole	trans-Cyfluthrin_Isomer2	0.007016072933197281	4
+Acibenzolar-S-methyl	trans-Cyfluthrin_Isomer2	0.0013558067554652583	3
+Bupirimate	trans-Cyfluthrin_Isomer2	0.01363486486264033	9
+Buprofezin	trans-Cyfluthrin_Isomer2	0.056379104540522106	19
+Carboxin	trans-Cyfluthrin_Isomer2	0.001305985629147412	4
+Ethofumesate	trans-Cyfluthrin_Isomer2	0.0010150525477232038	4
+Fenamidone	trans-Cyfluthrin_Isomer2	0.012723588396856826	11
+Perylene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.35713628898895355	2
+Phenanthrene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.3078456928786904	4
+Anthracene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.32217778463769564	4
+Acenaphthene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.21540071873115538	2
+Fluoranthene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.3462464409839881	2
+Pyrene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.33532105935713186	2
+para-Terphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.26808111989800976	2
+Benzo[b]naphtho[2,1-d]thiophene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.29226030712039286	8
+2,3-Benzofluorene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07061353935065755	2
+Benzofluoranthene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.3373907641561572	1
+Benzo(k)fluoranthene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.34948894433779115	2
+Indeno[1,2,3-cd]pyrene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.3043586482249086	3
+Dibenzanthracene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.3008604992737828	2
+Benzophenone	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.023057630203106614	2
+4-Methylbenzophenone	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.007030907391875099	4
+2,4,6-Tribromophenol	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0010331134229019897	3
+2,6-Dichloro-4-nitroaniline	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0076627523356734	9
+1-Methylphenanthrene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.13999589515766786	2
+Triclosan	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07056173720850335	17
+Drometrizole	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.024241921238725754	4
+Enzacamene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.009550340054527822	8
+1,2,7,9-Tetrachlorodibenzofuran	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.33246608109606446	18
+2,2',3,4,5,5',6-Heptachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07049335012357077	28
+2,4,6-Trichlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.040993061247242876	13
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.056821615879514016	25
+Mirex	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.005812069727455969	8
+beta-Hexachlorocyclohexane	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.00415725835768884	3
+Pentachlorobenzene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.08041278670337282	13
+Hexachlorobenzene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07609619232569965	9
+2,4'-Dichlorodiphenyldichloroethylene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.03339073064906708	13
+2,4'-Dichlorodiphenyldichloroethane	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.05633869987590883	13
+2,4'-Dichlorodiphenyltrichloroethane	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.009561861464259776	11
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.3868935163639903	21
+2,4,4'-Trichlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0305475773577963	10
+2,2',4,5,5'-Pentachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.06689970121855683	17
+2,3',4,4',5-Pentachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.03517353654388164	13
+2,2',3,4,4',5'-Hexachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.061669872535823615	23
+2,2',4,4',5,5'-Hexachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.02505382806957085	23
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07253467161555568	37
+2,2',5,5'-Tetrachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07462912254091043	14
+2,3',4,6-Tetrachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.03735099391664553	13
+2,3',5',6-Tetrachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.04667868122047747	12
+2,2',3,4',5-Pentachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07647763411080956	16
+2,3,3',4,5-Pentachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0377613253418513	12
+3,3',4,5,5'-Pentachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.035240647662392315	13
+2,3',4,4',5',6-Hexachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.04663850347413299	25
+2,3,3',4,5,6-Hexachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.04435076533361267	23
+2,3,3',4',5',6-Hexachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.04475719591989892	25
+2,3,3',4',5,6-Hexachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.03106024907262832	16
+2,3,3',4',5,5',6-Heptachlorobiphenyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.049076934209698615	34
+cis-Prallethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.033080734203067105	13
+trans-Prallethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.010505713463362515	5
+cis-Resmethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0007075549559427615	1
+trans-Resmethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.019908021958920937	9
+cis-Tetramethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.023170626916399335	6
+trans-Tetramethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.026259410755151466	4
+Fenpropathrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0007779203115539004	1
+cis-Phenothrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.014561731522190311	11
+trans-Phenothrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.012934865416991442	10
+Deltamethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0017413718567963015	4
+Chlorpyrifos oxon	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.037133687686658895	19
+Transfluthrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.005331692580455591	3
+cis-Permethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0070109756476131055	5
+trans-Permethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0073070523245374035	5
+cis-Allethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.018561494202323243	10
+trans-Allethrin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.011788374129214742	8
+cis-Cypermethrin_isomer1	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.005227607498634747	9
+trans-Cypermethrin_isomer1	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.007639917052666798	7
+cis-Cypermethrin_isomer2	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.00457778529861721	9
+trans-Cypermethrin_isomer2	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.008655893296413131	11
+cis-Cyfluthrin_isomer1	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.04587905717248345	5
+trans-Cyfluthrin_isomer1	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.04120569807930349	3
+cis-Cyfluthrin_isomer2	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.006913857077271984	1
+trans-Cyfluthrin_Isomer2	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0008218282353834337	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	1.0	82
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.8675042695986278	49
+Estragole	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.06969744509526632	6
+Benzyl benzoate	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0003434904781363489	1
+Benzyl cinnamate	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.007464567951620101	4
+Camphor	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.03620515461713775	4
+Eucalyptol	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.12821643645050124	5
+Coumarin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.004351745209231564	3
+Limonene	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.002534926685280242	2
+Isomethyl-alpha-ionone	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0018425595462554095	2
+delta-Iraldeine	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0004654580603716261	2
+Safrole	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.05233527467847245	6
+Cashmeran	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.024557179728475733	7
+Celestolide	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.00041221298296885997	1
+Phantolide	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.005672245258511497	3
+Iprovalicarb isomer 2	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.009115505429007319	6
+Propham	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.018453613522648384	3
+Propoxur	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.00019829937533264724	1
+Pyraclostrobin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.00010197346559943426	1
+Thiobencarb	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.005841860314191904	4
+Isoprocarb	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.004127686574085871	4
+Linuron	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.08835573997383238	15
+Metobromuron	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.05728050638525074	6
+Monolinuron	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.07313484543776518	11
+Benalaxyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.009671189100580535	3
+Benzoximate	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.006984621345711361	4
+Boscalid	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.014814933772277683	5
+Oxadixyl	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.00017884747635436152	1
+Picoxystrobin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0304238790904061	6
+Terbumeton	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.001553680121440443	3
+Rotenone	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0006281384809134195	3
+Enilconazole	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.010073812974123507	9
+Bupirimate	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.012032231218809314	3
+Buprofezin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0010618340870860638	2
+Carboxin	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0027330265356946366	2
+Ethofumesate	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.008162864613404874	3
+Fenamidone	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	0.0014932550806373572	2
+Perylene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.6004738760543434	4
+Phenanthrene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.4893991318739243	6
+Anthracene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5090290644035408	6
+Acenaphthene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.3561244857685353	5
+Fluoranthene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5610970984892656	4
+Pyrene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5452884458309974	4
+para-Terphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5077238491861176	4
+Benzo[b]naphtho[2,1-d]thiophene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.43475733358338764	7
+2,3-Benzofluorene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.12126645614408274	4
+Benzofluoranthene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5183088717983919	2
+Benzo(k)fluoranthene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5928069546592318	4
+Indeno[1,2,3-cd]pyrene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5238619570008933	5
+Dibenzanthracene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.5396603811737175	4
+Benzophenone	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.03576124722204049	2
+4-Methylbenzophenone	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.005066700148817987	3
+2,4,6-Tribromophenol	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.004526226422486214	8
+2,6-Dichloro-4-nitroaniline	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0065954876485367535	10
+1-Methylphenanthrene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.24240399668235427	4
+Triclosan	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.06657999437666465	19
+Drometrizole	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.02545320781084804	4
+Enzacamene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.003971484411813658	6
+1,2,7,9-Tetrachlorodibenzofuran	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.18665359484999702	15
+2,2',3,4,5,5',6-Heptachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0477057685468839	34
+2,4,6-Trichlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.030408367308178353	12
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.06746613451140089	38
+Mirex	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.02142149584974068	13
+Pentachlorobenzene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.07110336505491692	14
+Hexachlorobenzene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.03767910784656636	11
+2,4'-Dichlorodiphenyldichloroethylene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.030245184309627166	9
+2,4'-Dichlorodiphenyldichloroethane	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.06625563425324443	13
+2,4'-Dichlorodiphenyltrichloroethane	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.015396936031453734	12
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.21501365557792362	22
+2,4,4'-Trichlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.024413808367954034	10
+2,2',4,5,5'-Pentachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.04949901377400534	20
+2,3',4,4',5-Pentachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.04090533415224805	15
+2,2',3,4,4',5'-Hexachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.07320290281702402	27
+2,2',4,4',5,5'-Hexachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.07259426297081495	31
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.06495039281321137	45
+2,2',5,5'-Tetrachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.04867744180824613	14
+2,3',4,6-Tetrachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.03391024813090513	13
+2,3',5',6-Tetrachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.038279948011862706	12
+2,2',3,4',5-Pentachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.055580812026557104	22
+2,3,3',4,5-Pentachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.03958395513666824	15
+3,3',4,5,5'-Pentachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.04172808047114822	15
+2,3',4,4',5',6-Hexachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.07063830099739724	30
+2,3,3',4,5,6-Hexachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.06802423009532912	32
+2,3,3',4',5',6-Hexachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.06864908363137463	30
+2,3,3',4',5,6-Hexachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.044798286026214995	20
+2,3,3',4',5,5',6-Heptachlorobiphenyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.04474656661838183	42
+cis-Prallethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.02138550639731253	8
+trans-Prallethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0028467821723110616	4
+cis-Resmethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0002216785845048378	1
+trans-Resmethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.015508469685591707	11
+cis-Tetramethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.023507345894610412	7
+trans-Tetramethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.020948622220987253	3
+Fenpropathrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.00024372421120711008	1
+cis-Phenothrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.006605648759194206	12
+trans-Phenothrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0050928365384200315	9
+Deltamethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0009451531538015123	4
+Chlorpyrifos oxon	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.05589526538908995	23
+Transfluthrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.010473476564025088	4
+cis-Allethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.002752012711103064	7
+trans-Allethrin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0029979805754820573	4
+cis-Cypermethrin_isomer1	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.00045891853050100646	4
+trans-Cypermethrin_isomer1	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0002767954146543584	3
+cis-Cypermethrin_isomer2	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0019970249719945977	8
+trans-Cypermethrin_isomer2	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.004823454425853219	10
+cis-Cyfluthrin_isomer2	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.010706464078040564	2
+trans-Cyfluthrin_Isomer2	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0002369931366283095	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.8675042695986278	49
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	1.0	106
+Estragole	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.061590185984575004	4
+Benzyl benzoate	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.00014171545095188642	1
+Benzyl cinnamate	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.003262681508021608	4
+Camphor	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.011265975980535867	3
+Eucalyptol	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.057372697352236955	4
+Coumarin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0003830957909620951	2
+Limonene	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.001906002155352435	2
+Isomethyl-alpha-ionone	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.000727551602869824	1
+delta-Iraldeine	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0002580350226233829	2
+Safrole	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.033360691942959285	5
+Cashmeran	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.009165219373309861	5
+Phantolide	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0011980031015474811	1
+Iprovalicarb isomer 2	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.005166523195326205	4
+Propham	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.006334299939544428	3
+Pyraclostrobin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.00012095022555101086	1
+Thiobencarb	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.002176489838322298	4
+Isoprocarb	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0014810394684623687	2
+Linuron	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.046706192017792594	17
+Metobromuron	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.024773924964690643	9
+Monolinuron	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0363576374983543	13
+Benalaxyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.004583193350796727	3
+Benzoximate	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0039830029746825805	2
+Boscalid	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0077230463940802675	5
+Oxadixyl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.00802400935793164	2
+Picoxystrobin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.022950068293858865	5
+Terbumeton	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.00014866576475458385	1
+Rotenone	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.002084805752517195	4
+Enilconazole	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.007838925833408134	7
+Bupirimate	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0025098965498823495	1
+Buprofezin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.00018202787782330818	1
+Carboxin	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0018712398604648658	2
+Ethofumesate	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.0027788573537559235	1
+Fenamidone	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	0.007463259062288398	4
+Perylene	Estragole	0.1274354945159494	3
+Phenanthrene	Estragole	0.28560499224390545	3
+Anthracene	Estragole	0.2692668195491772	4
+Acenaphthene	Estragole	0.5902898198291777	2
+Fluoranthene	Estragole	0.30542884395682834	2
+Pyrene	Estragole	0.3354831298071579	1
+para-Terphenyl	Estragole	0.31514837168960846	8
+Benzo[b]naphtho[2,1-d]thiophene	Estragole	0.3817050271825772	10
+2,3-Benzofluorene	Estragole	0.6573348069154292	4
+Benzofluoranthene	Estragole	0.03009698662331253	4
+Benzo(k)fluoranthene	Estragole	0.13023807237796825	4
+Indeno[1,2,3-cd]pyrene	Estragole	0.1659372712237456	1
+Dibenzanthracene	Estragole	0.09721314231717013	4
+Benzophenone	Estragole	0.3058771997362749	6
+4-Methylbenzophenone	Estragole	0.08983267238561103	9
+2,4,6-Tribromophenol	Estragole	0.007652663038239494	1
+2,6-Dichloro-4-nitroaniline	Estragole	0.05540582767889905	10
+1-Methylphenanthrene	Estragole	0.6039565614236004	8
+Triclosan	Estragole	0.0607080317891578	2
+Drometrizole	Estragole	0.5038740221337515	10
+Enzacamene	Estragole	0.17535858389750497	23
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Estragole	0.1334221384771872	8
+Octrizole	Estragole	0.17426935219363457	4
+1,2,7,9-Tetrachlorodibenzofuran	Estragole	0.02169677139199497	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Estragole	0.19678368419463088	6
+2,4,6-Trichlorobiphenyl	Estragole	0.035106511898456455	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Estragole	0.04311864653920811	6
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Estragole	0.00033900973952177035	1
+Lindane	Estragole	0.00042663643184484286	1
+delta-Hexachlorocyclohexane	Estragole	0.0004496677134430681	1
+epsilon-Hexachlorocyclohexane	Estragole	0.0004045318020243896	1
+Pentachlorobenzene	Estragole	0.22492191585198343	6
+Hexachlorobenzene	Estragole	0.2816264496832031	4
+2,4'-Dichlorodiphenyldichloroethylene	Estragole	0.016550847055602343	2
+2,4'-Dichlorodiphenyldichloroethane	Estragole	0.00010686292633445415	1
+2,4'-Dichlorodiphenyltrichloroethane	Estragole	0.00018908101574454427	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Estragole	0.101953911963527	4
+2,4,4'-Trichlorobiphenyl	Estragole	0.009184530319275795	1
+2,2',4,5,5'-Pentachlorobiphenyl	Estragole	0.13016331545599624	5
+2,3',4,4',5-Pentachlorobiphenyl	Estragole	0.008193672576698213	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Estragole	0.10269885809881901	5
+2,2',4,4',5,5'-Hexachlorobiphenyl	Estragole	0.04950556355527556	5
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Estragole	0.11923273736056167	6
+2,2',5,5'-Tetrachlorobiphenyl	Estragole	0.13533567773045405	5
+2,3',4,6-Tetrachlorobiphenyl	Estragole	0.03389042322507666	3
+2,3',5',6-Tetrachlorobiphenyl	Estragole	0.05389864280461267	3
+2,2',3,4',5-Pentachlorobiphenyl	Estragole	0.16266014868989426	5
+2,3,3',4,5-Pentachlorobiphenyl	Estragole	0.010270043488002723	1
+3,3',4,5,5'-Pentachlorobiphenyl	Estragole	0.0025911332351989565	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Estragole	0.044083628449331155	4
+2,3,3',4,5,6-Hexachlorobiphenyl	Estragole	0.03075646633429548	5
+2,3,3',4',5',6-Hexachlorobiphenyl	Estragole	0.03643049252258748	4
+2,3,3',4',5,6-Hexachlorobiphenyl	Estragole	0.009696854894270624	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Estragole	0.03640356889093336	4
+trans-Prallethrin	Estragole	0.002127049413862437	3
+cis-Resmethrin	Estragole	0.0005396116797134583	1
+trans-Resmethrin	Estragole	0.00012762274829160439	1
+cis-Tetramethrin	Estragole	0.002025983271315934	2
+Fenpropathrin	Estragole	0.006581196610616871	3
+Deltamethrin	Estragole	0.005216282156917273	5
+Chlorpyrifos oxon	Estragole	0.004333579390288365	4
+Transfluthrin	Estragole	0.019568910415366937	3
+cis-Allethrin	Estragole	0.0006807641208460909	1
+trans-Allethrin	Estragole	0.0005174405249266227	2
+cis-Cypermethrin_isomer2	Estragole	0.0006960669997992593	2
+trans-Cypermethrin_isomer2	Estragole	0.0020005520630751814	4
+cis-Cyfluthrin_isomer1	Estragole	0.0003721822384763184	2
+cis-Cyfluthrin_isomer2	Estragole	0.004394783483099114	4
+trans-Cyfluthrin_Isomer2	Estragole	0.0027931430271667984	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Estragole	0.06969744509526632	6
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Estragole	0.061590185984575004	4
+Estragole	Estragole	1.0	27
+Benzyl benzoate	Estragole	0.025538418421461276	4
+Benzyl cinnamate	Estragole	0.057527385507322594	6
+Camphor	Estragole	0.40050229469228343	14
+Eucalyptol	Estragole	0.1685514689423342	17
+Coumarin	Estragole	0.17301995785953123	4
+Limonene	Estragole	0.4044458925628895	16
+Isomethyl-alpha-ionone	Estragole	0.16361540906657548	7
+delta-Iraldeine	Estragole	0.028557191191956727	12
+Safrole	Estragole	0.5499282370958044	15
+Cashmeran	Estragole	0.2830354957610079	19
+Celestolide	Estragole	0.18119902011139116	9
+Phantolide	Estragole	0.17794653016188336	11
+Propham	Estragole	0.02119445084130981	4
+Propoxur	Estragole	0.039846256298910476	4
+Thiobencarb	Estragole	0.029613826497610515	3
+Isoprocarb	Estragole	0.059022956262036325	8
+Linuron	Estragole	0.017925536945550394	8
+Metobromuron	Estragole	0.011701742060946402	6
+Monolinuron	Estragole	0.0033381013917487073	2
+Pirimicarb	Estragole	0.028565421918861463	3
+Benalaxyl	Estragole	0.007853956177196432	3
+Boscalid	Estragole	0.014587021318553668	3
+Myclobutanil	Estragole	0.030841359783548555	5
+Oxadixyl	Estragole	0.019659736003692137	3
+Picoxystrobin	Estragole	0.06239751474906481	2
+Terbumeton	Estragole	0.1975667719653508	13
+Enilconazole	Estragole	0.003361949692075206	2
+Acibenzolar-S-methyl	Estragole	0.00034348138684641945	1
+Bupirimate	Estragole	0.08714303215187369	4
+Buprofezin	Estragole	0.03030136314390304	4
+Carboxin	Estragole	0.00831638901819115	3
+Ethofumesate	Estragole	0.0048181099895277975	1
+Fenamidone	Estragole	0.1412047674540015	8
+para-Terphenyl	Benzyl benzoate	0.003579270757676578	2
+Benzo[b]naphtho[2,1-d]thiophene	Benzyl benzoate	0.08188946942656125	5
+2,3-Benzofluorene	Benzyl benzoate	0.0044858758064082295	1
+Benzophenone	Benzyl benzoate	0.020371889233062462	4
+4-Methylbenzophenone	Benzyl benzoate	0.03909095251332548	4
+2,6-Dichloro-4-nitroaniline	Benzyl benzoate	0.04314064798796677	4
+1-Methylphenanthrene	Benzyl benzoate	0.00023952310072943773	1
+Drometrizole	Benzyl benzoate	0.0253813652570225	6
+Enzacamene	Benzyl benzoate	0.06640084948816362	15
+1,2,7,9-Tetrachlorodibenzofuran	Benzyl benzoate	0.0010580259333000494	1
+2,4,6-Trichlorobiphenyl	Benzyl benzoate	0.0012682294799322583	2
+beta-Hexachlorocyclohexane	Benzyl benzoate	0.010180124890461084	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benzyl benzoate	0.03471146256332136	6
+Lindane	Benzyl benzoate	0.03681031919418442	7
+delta-Hexachlorocyclohexane	Benzyl benzoate	0.0338116792934244	6
+epsilon-Hexachlorocyclohexane	Benzyl benzoate	0.04155705405200201	6
+2,4'-Dichlorodiphenyldichloroethane	Benzyl benzoate	0.017960900227330292	3
+2,4,4'-Trichlorobiphenyl	Benzyl benzoate	0.0004844349645397291	1
+2,3',4,4',5-Pentachlorobiphenyl	Benzyl benzoate	0.0005384750894438463	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benzyl benzoate	0.00019616311948038076	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Benzyl benzoate	0.018630768924663473	2
+2,2',5,5'-Tetrachlorobiphenyl	Benzyl benzoate	0.0002008400310938734	1
+2,3',5',6-Tetrachlorobiphenyl	Benzyl benzoate	0.0002387426858543849	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzyl benzoate	0.0070274426367093815	1
+cis-Prallethrin	Benzyl benzoate	0.005719636457352667	3
+trans-Prallethrin	Benzyl benzoate	0.0047553076771636735	2
+trans-Resmethrin	Benzyl benzoate	0.00020303789155360898	1
+cis-Tetramethrin	Benzyl benzoate	0.0028042720985656474	3
+Fenpropathrin	Benzyl benzoate	0.002878308744923155	1
+cis-Phenothrin	Benzyl benzoate	0.0001361500807377192	1
+trans-Phenothrin	Benzyl benzoate	0.00015211497223334677	1
+cis-Cyphenothrin	Benzyl benzoate	0.0012012594463659133	1
+cis-Fenvalerate	Benzyl benzoate	0.00017166234292211082	1
+Deltamethrin	Benzyl benzoate	0.001069844020423667	2
+Chlorpyrifos oxon	Benzyl benzoate	0.07526734055001803	5
+lambda-Cyhalothrin	Benzyl benzoate	0.0029132334992115214	1
+Transfluthrin	Benzyl benzoate	0.002556639285106625	1
+cis-Permethrin	Benzyl benzoate	0.0004957415075768704	1
+trans-Permethrin	Benzyl benzoate	0.0004057401592098752	1
+cis-Allethrin	Benzyl benzoate	0.006297385548384457	2
+trans-Allethrin	Benzyl benzoate	0.0012340671392359337	2
+cis-Cypermethrin_isomer1	Benzyl benzoate	0.000518143342820456	2
+trans-Cypermethrin_isomer1	Benzyl benzoate	0.00035152835469237425	1
+cis-Cypermethrin_isomer2	Benzyl benzoate	0.0029176544426268184	4
+trans-Cypermethrin_isomer2	Benzyl benzoate	0.0010927703324870638	2
+trans-Cyfluthrin_isomer1	Benzyl benzoate	0.0003845615185196657	1
+trans-Cyfluthrin_Isomer2	Benzyl benzoate	0.0006011090253625821	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benzyl benzoate	0.0003434904781363489	1
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benzyl benzoate	0.00014171545095188642	1
+Estragole	Benzyl benzoate	0.025538418421461276	4
+Benzyl benzoate	Benzyl benzoate	1.0	19
+Benzyl cinnamate	Benzyl benzoate	0.5156456083781976	15
+Benzyl salicylate	Benzyl benzoate	0.025534434752741305	2
+Camphor	Benzyl benzoate	0.014814303536204047	4
+Eucalyptol	Benzyl benzoate	0.03290688830393897	7
+Coumarin	Benzyl benzoate	0.00018804389875327784	1
+Limonene	Benzyl benzoate	0.08060522670607632	4
+delta-Iraldeine	Benzyl benzoate	0.0019310377302942149	2
+Safrole	Benzyl benzoate	0.004128196363972208	4
+Cashmeran	Benzyl benzoate	0.012992930241527714	7
+Celestolide	Benzyl benzoate	0.0003131094873878507	2
+Phantolide	Benzyl benzoate	0.0021935441432074858	1
+Propham	Benzyl benzoate	0.00043295532951578814	1
+Isoprocarb	Benzyl benzoate	0.0007091132613572448	1
+Linuron	Benzyl benzoate	0.081172800050816	8
+Metobromuron	Benzyl benzoate	0.0015721567883624765	4
+Monolinuron	Benzyl benzoate	0.006730879468682073	3
+Pirimicarb	Benzyl benzoate	0.00458253827586321	1
+Benalaxyl	Benzyl benzoate	0.04788150373556232	4
+Boscalid	Benzyl benzoate	0.0015535765663039801	1
+Myclobutanil	Benzyl benzoate	0.20317998923941138	9
+Oxadixyl	Benzyl benzoate	0.02715056500430196	3
+Picoxystrobin	Benzyl benzoate	0.0021030201372739797	3
+Terbumeton	Benzyl benzoate	0.0011484851903641917	2
+Enilconazole	Benzyl benzoate	0.2768448097404112	8
+Acibenzolar-S-methyl	Benzyl benzoate	0.013564300480897833	2
+Bupirimate	Benzyl benzoate	0.11176781714869997	4
+Buprofezin	Benzyl benzoate	0.018308380986593067	3
+Carboxin	Benzyl benzoate	0.008739485018691606	4
+Ethofumesate	Benzyl benzoate	0.19986348315921174	5
+Fenamidone	Benzyl benzoate	0.003501755080485208	3
+Phenanthrene	Benzyl cinnamate	0.0022384718688130416	1
+Anthracene	Benzyl cinnamate	0.0023993773533203004	1
+Acenaphthene	Benzyl cinnamate	0.0006066495794362398	1
+para-Terphenyl	Benzyl cinnamate	0.0020066180679928817	2
+Benzo[b]naphtho[2,1-d]thiophene	Benzyl cinnamate	0.23906449841817182	5
+Benzophenone	Benzyl cinnamate	0.0066721002114815495	3
+4-Methylbenzophenone	Benzyl cinnamate	0.023917245329784755	4
+2,6-Dichloro-4-nitroaniline	Benzyl cinnamate	0.1105082116018659	6
+Triclosan	Benzyl cinnamate	0.0017936085201419464	2
+Drometrizole	Benzyl cinnamate	0.09235215964851441	10
+Enzacamene	Benzyl cinnamate	0.08847212248913404	26
+Octrizole	Benzyl cinnamate	0.00020301989072542717	1
+1,2,7,9-Tetrachlorodibenzofuran	Benzyl cinnamate	0.016431480353882092	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Benzyl cinnamate	0.0009030025319498322	1
+2,4,6-Trichlorobiphenyl	Benzyl cinnamate	0.01307961580264265	6
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Benzyl cinnamate	0.00025062032554024527	1
+beta-Hexachlorocyclohexane	Benzyl cinnamate	0.030336087661463704	13
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benzyl cinnamate	0.04876585861853895	12
+Lindane	Benzyl cinnamate	0.052818861929891534	13
+delta-Hexachlorocyclohexane	Benzyl cinnamate	0.04509397502635373	11
+epsilon-Hexachlorocyclohexane	Benzyl cinnamate	0.0539905256376643	11
+Pentachlorobenzene	Benzyl cinnamate	0.0017896406744342629	1
+Hexachlorobenzene	Benzyl cinnamate	0.0019381248885214453	1
+2,4'-Dichlorodiphenyldichloroethylene	Benzyl cinnamate	0.0007410506314901752	2
+2,4'-Dichlorodiphenyldichloroethane	Benzyl cinnamate	0.04939287877197562	8
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Benzyl cinnamate	0.014776084602451884	3
+2,4,4'-Trichlorobiphenyl	Benzyl cinnamate	0.004240357040548474	3
+2,2',4,5,5'-Pentachlorobiphenyl	Benzyl cinnamate	0.0012085908366448299	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benzyl cinnamate	0.0007122975877855243	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Benzyl cinnamate	0.03489598752448985	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Benzyl cinnamate	0.0006618505531315114	1
+2,2',5,5'-Tetrachlorobiphenyl	Benzyl cinnamate	0.0019800526919533192	1
+2,3',4,6-Tetrachlorobiphenyl	Benzyl cinnamate	0.0004454620339514838	1
+2,3',5',6-Tetrachlorobiphenyl	Benzyl cinnamate	0.0007758773030103196	1
+2,2',3,4',5-Pentachlorobiphenyl	Benzyl cinnamate	0.0015785290851178318	1
+2,3,3',4,5-Pentachlorobiphenyl	Benzyl cinnamate	0.0001465929769828378	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Benzyl cinnamate	0.00030606026765554696	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzyl cinnamate	0.003965155211963004	2
+2,3,3',4',5',6-Hexachlorobiphenyl	Benzyl cinnamate	0.00024401640551521608	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Benzyl cinnamate	0.00015387539525127668	1
+cis-Prallethrin	Benzyl cinnamate	0.007546322764997453	4
+trans-Prallethrin	Benzyl cinnamate	0.004251734690992669	7
+cis-Resmethrin	Benzyl cinnamate	0.0004898785674080695	1
+cis-Tetramethrin	Benzyl cinnamate	0.013086050699327424	4
+Fenpropathrin	Benzyl cinnamate	0.007540954613612457	4
+cis-Phenothrin	Benzyl cinnamate	0.004202991247126265	2
+trans-Phenothrin	Benzyl cinnamate	0.0003109479367216927	1
+cis-Cyphenothrin	Benzyl cinnamate	0.003516130012951746	3
+cis-Fenvalerate	Benzyl cinnamate	0.0005468388084258168	1
+trans-Fenvalerate	Benzyl cinnamate	0.0015197117715599017	2
+Deltamethrin	Benzyl cinnamate	0.018469199403906057	10
+Chlorpyrifos oxon	Benzyl cinnamate	0.06437236176125198	8
+lambda-Cyhalothrin	Benzyl cinnamate	0.0038395227862731626	1
+Transfluthrin	Benzyl cinnamate	0.012200370493712554	4
+cis-Allethrin	Benzyl cinnamate	0.00937626525776722	2
+trans-Allethrin	Benzyl cinnamate	0.005738654656113874	4
+cis-Cypermethrin_isomer1	Benzyl cinnamate	0.002745608247623484	3
+trans-Cypermethrin_isomer1	Benzyl cinnamate	0.0024796719894555745	3
+cis-Cypermethrin_isomer2	Benzyl cinnamate	0.007156939240799246	6
+trans-Cypermethrin_isomer2	Benzyl cinnamate	0.013564851386720755	8
+cis-Cyfluthrin_isomer1	Benzyl cinnamate	6.0121181944096734e-05	1
+trans-Cyfluthrin_isomer1	Benzyl cinnamate	0.00018172720195627998	1
+cis-Cyfluthrin_isomer2	Benzyl cinnamate	0.0015805911841243764	3
+trans-Cyfluthrin_Isomer2	Benzyl cinnamate	0.004483552901167823	5
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benzyl cinnamate	0.007464567951620101	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benzyl cinnamate	0.003262681508021608	4
+Estragole	Benzyl cinnamate	0.057527385507322594	6
+Benzyl benzoate	Benzyl cinnamate	0.5156456083781976	15
+Benzyl cinnamate	Benzyl cinnamate	1.0	35
+Benzyl salicylate	Benzyl cinnamate	0.01554892576989545	4
+Camphor	Benzyl cinnamate	0.032051677744829275	7
+Eucalyptol	Benzyl cinnamate	0.13611918534915526	10
+Coumarin	Benzyl cinnamate	0.0015419940746979892	1
+Limonene	Benzyl cinnamate	0.15465143334303	6
+Isomethyl-alpha-ionone	Benzyl cinnamate	0.000988865403332131	2
+delta-Iraldeine	Benzyl cinnamate	0.003610918305619735	3
+Safrole	Benzyl cinnamate	0.03708244655480545	7
+Cashmeran	Benzyl cinnamate	0.021110366642513177	12
+Celestolide	Benzyl cinnamate	0.0030981039744838214	4
+Phantolide	Benzyl cinnamate	0.009775340035052642	6
+Propham	Benzyl cinnamate	0.013674301459502118	3
+Thiobencarb	Benzyl cinnamate	0.0011064671695496082	2
+Isoprocarb	Benzyl cinnamate	0.0036361969728325363	2
+Linuron	Benzyl cinnamate	0.10510882437336186	19
+Metobromuron	Benzyl cinnamate	0.027890722016884202	6
+Monolinuron	Benzyl cinnamate	0.026145497420337296	7
+Pirimicarb	Benzyl cinnamate	0.008922914331430566	2
+Benalaxyl	Benzyl cinnamate	0.027074675225030504	7
+Benzoximate	Benzyl cinnamate	0.09021353451917846	7
+Boscalid	Benzyl cinnamate	0.002314378899068057	3
+Butafenacil	Benzyl cinnamate	0.017711560198769367	1
+Myclobutanil	Benzyl cinnamate	0.17125748408091868	17
+Oxadixyl	Benzyl cinnamate	0.13976218586807077	11
+Picoxystrobin	Benzyl cinnamate	0.004067079221027039	5
+Piperonyl butoxide	Benzyl cinnamate	0.05836718889127993	5
+Terbumeton	Benzyl cinnamate	0.0009598912491303935	4
+Enilconazole	Benzyl cinnamate	0.19107355658780645	14
+Acibenzolar-S-methyl	Benzyl cinnamate	0.007227009231899024	2
+Bupirimate	Benzyl cinnamate	0.1335448307686227	8
+Buprofezin	Benzyl cinnamate	0.031112759381277583	5
+Carboxin	Benzyl cinnamate	0.021593394995713014	8
+Ethofumesate	Benzyl cinnamate	0.1491782060681677	12
+Fenamidone	Benzyl cinnamate	0.01046473315565069	5
+Perylene	Benzyl salicylate	0.0025487592367612172	1
+Benzofluoranthene	Benzyl salicylate	0.004667584043223059	1
+Benzo(k)fluoranthene	Benzyl salicylate	0.0038453117121254985	1
+Indeno[1,2,3-cd]pyrene	Benzyl salicylate	0.007630798425324507	2
+Dibenzanthracene	Benzyl salicylate	0.0064433590644587405	1
+Benzophenone	Benzyl salicylate	0.0002817939013208297	1
+4-Methylbenzophenone	Benzyl salicylate	0.0009458242185579494	1
+2,6-Dichloro-4-nitroaniline	Benzyl salicylate	0.0009800317872075259	1
+Triclosan	Benzyl salicylate	0.00020473858297044326	1
+Drometrizole	Benzyl salicylate	0.00042089983974289634	1
+Enzacamene	Benzyl salicylate	0.05102550152613601	7
+1,2,7,9-Tetrachlorodibenzofuran	Benzyl salicylate	0.0007183512323559557	1
+beta-Hexachlorocyclohexane	Benzyl salicylate	0.010232215061157913	3
+Lindane	Benzyl salicylate	0.0008696503894601101	1
+delta-Hexachlorocyclohexane	Benzyl salicylate	0.0002718787910471686	1
+epsilon-Hexachlorocyclohexane	Benzyl salicylate	0.0009338660987187079	1
+2,4'-Dichlorodiphenyldichloroethane	Benzyl salicylate	0.08352749959265457	3
+2,4'-Dichlorodiphenyltrichloroethane	Benzyl salicylate	0.00024376432395188392	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzyl salicylate	0.00020574273025823902	1
+cis-Prallethrin	Benzyl salicylate	0.0002201768530370416	1
+trans-Prallethrin	Benzyl salicylate	0.00038855460944371635	2
+Fenpropathrin	Benzyl salicylate	0.0024053985171634006	2
+trans-Phenothrin	Benzyl salicylate	0.0005870569830487445	1
+trans-Fenvalerate	Benzyl salicylate	0.0028075014615824003	2
+Chlorpyrifos oxon	Benzyl salicylate	0.14227278000514534	4
+Transfluthrin	Benzyl salicylate	0.00023780333158582027	1
+trans-Allethrin	Benzyl salicylate	0.0005813905513334882	1
+cis-Cypermethrin_isomer1	Benzyl salicylate	0.00011205350157213489	1
+trans-Cypermethrin_isomer1	Benzyl salicylate	0.017395896556888474	2
+cis-Cypermethrin_isomer2	Benzyl salicylate	0.00011459196236067942	1
+trans-Cypermethrin_isomer2	Benzyl salicylate	0.0005614972256018095	2
+cis-Cyfluthrin_isomer2	Benzyl salicylate	0.00011227066087380491	1
+Benzyl benzoate	Benzyl salicylate	0.025534434752741305	2
+Benzyl cinnamate	Benzyl salicylate	0.01554892576989545	4
+Benzyl salicylate	Benzyl salicylate	1.0	7
+Eucalyptol	Benzyl salicylate	0.0013853011561064477	1
+Cashmeran	Benzyl salicylate	0.0008377103263969	2
+Celestolide	Benzyl salicylate	0.00045558418971648317	2
+Phantolide	Benzyl salicylate	0.00020560953768547426	1
+Thiobencarb	Benzyl salicylate	0.002618086134726101	2
+Linuron	Benzyl salicylate	0.033548264674501525	6
+Metobromuron	Benzyl salicylate	0.0012843596878092055	1
+Monolinuron	Benzyl salicylate	0.019363576654487097	3
+Benalaxyl	Benzyl salicylate	0.003136895062755154	2
+Boscalid	Benzyl salicylate	0.01330498810299286	3
+Myclobutanil	Benzyl salicylate	0.09418240873849489	6
+Oxadixyl	Benzyl salicylate	0.00018451368884523172	1
+Terbumeton	Benzyl salicylate	0.0002572836149663077	1
+Enilconazole	Benzyl salicylate	0.15433876956472178	3
+Acibenzolar-S-methyl	Benzyl salicylate	0.00037728859411303534	1
+Bupirimate	Benzyl salicylate	0.005621622450354493	4
+Ethofumesate	Benzyl salicylate	0.02612806912539224	6
+Fenamidone	Benzyl salicylate	0.0003965607968942006	1
+Acenaphthene	Camphor	0.0006362453622643581	1
+para-Terphenyl	Camphor	0.009103621415793496	1
+Benzo[b]naphtho[2,1-d]thiophene	Camphor	0.07978669423808198	6
+Dibenzanthracene	Camphor	0.002495762365793623	1
+Benzophenone	Camphor	0.0011389209442002933	2
+4-Methylbenzophenone	Camphor	0.03307824451325605	3
+2,6-Dichloro-4-nitroaniline	Camphor	0.08172251636293043	5
+1-Methylphenanthrene	Camphor	0.0005664624766282621	1
+Triclosan	Camphor	0.003302259113583476	1
+Drometrizole	Camphor	0.6322507697195877	8
+Enzacamene	Camphor	0.2204344576968257	19
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Camphor	0.10218546988416104	6
+Octrizole	Camphor	0.3872883416474404	4
+1,2,7,9-Tetrachlorodibenzofuran	Camphor	0.08343754293340078	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Camphor	0.0005885493150670781	1
+2,4,6-Trichlorobiphenyl	Camphor	0.0068988813640669605	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Camphor	0.0014415205951373601	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Camphor	0.004046357399418615	4
+Lindane	Camphor	0.0052927143083904985	4
+delta-Hexachlorocyclohexane	Camphor	0.005518790058459809	4
+epsilon-Hexachlorocyclohexane	Camphor	0.004851950351130801	4
+Pentachlorobenzene	Camphor	0.005570245395978594	1
+2,4'-Dichlorodiphenyldichloroethylene	Camphor	0.004079468825978652	1
+2,4'-Dichlorodiphenyldichloroethane	Camphor	0.00014742694535641715	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Camphor	0.10587519255401223	3
+2,4,4'-Trichlorobiphenyl	Camphor	0.003930850483779289	1
+2,2',4,5,5'-Pentachlorobiphenyl	Camphor	0.0022462667289476117	1
+2,3',4,4',5-Pentachlorobiphenyl	Camphor	0.003104131518751829	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Camphor	0.0022973644439990295	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Camphor	0.03874254570256041	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Camphor	0.0017448006266173465	1
+2,2',5,5'-Tetrachlorobiphenyl	Camphor	0.003063978855995587	1
+2,3',4,6-Tetrachlorobiphenyl	Camphor	0.003980208021195393	1
+2,3',5',6-Tetrachlorobiphenyl	Camphor	0.0035496328806856403	1
+2,2',3,4',5-Pentachlorobiphenyl	Camphor	0.0026631891004685027	1
+2,3,3',4,5-Pentachlorobiphenyl	Camphor	0.0030965233322804617	1
+3,3',4,5,5'-Pentachlorobiphenyl	Camphor	0.0030112796532182555	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Camphor	0.0023418305723389567	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Camphor	0.0026768295799112964	1
+2,3,3',4',5',6-Hexachlorobiphenyl	Camphor	0.0022873287391689447	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Camphor	0.0009022896986470351	1
+trans-Prallethrin	Camphor	0.0016166761350245743	3
+cis-Resmethrin	Camphor	0.002541276054406618	1
+trans-Resmethrin	Camphor	0.00019891992529800164	1
+cis-Tetramethrin	Camphor	0.00029209017779100317	2
+Fenpropathrin	Camphor	0.004196103106441936	3
+Deltamethrin	Camphor	0.0153515043886044	6
+Chlorpyrifos oxon	Camphor	0.0004039377913455153	1
+Transfluthrin	Camphor	0.00013219397253318155	1
+cis-Allethrin	Camphor	0.0006217448948139103	1
+trans-Allethrin	Camphor	9.378579172497095e-05	1
+cis-Cypermethrin_isomer1	Camphor	7.002069019157023e-05	1
+trans-Cypermethrin_isomer1	Camphor	6.608724313260092e-05	1
+cis-Cypermethrin_isomer2	Camphor	0.0028116205436854104	3
+trans-Cypermethrin_isomer2	Camphor	0.0042421076959056735	3
+cis-Cyfluthrin_isomer1	Camphor	0.0006923737932676019	2
+cis-Cyfluthrin_isomer2	Camphor	0.005926319710424498	2
+trans-Cyfluthrin_Isomer2	Camphor	0.006158105819397014	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Camphor	0.03620515461713775	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Camphor	0.011265975980535867	3
+Estragole	Camphor	0.40050229469228343	14
+Benzyl benzoate	Camphor	0.014814303536204047	4
+Benzyl cinnamate	Camphor	0.032051677744829275	7
+Camphor	Camphor	1.0	19
+Eucalyptol	Camphor	0.23246391291814936	17
+Coumarin	Camphor	0.34209774003669774	4
+Limonene	Camphor	0.5987164858034375	10
+Isomethyl-alpha-ionone	Camphor	0.359838794693869	10
+delta-Iraldeine	Camphor	0.026458213527753505	9
+Safrole	Camphor	0.19683210738965515	11
+Cashmeran	Camphor	0.2947750201183015	17
+Celestolide	Camphor	0.2389211406307289	11
+Phantolide	Camphor	0.2138084312700157	12
+Propham	Camphor	0.06860444690345371	5
+Propoxur	Camphor	0.07514534225879173	2
+Isoprocarb	Camphor	0.086501172806786	7
+Linuron	Camphor	0.07336538446123923	10
+Metobromuron	Camphor	0.07484594524539298	9
+Monolinuron	Camphor	0.03494961453834738	6
+Pirimicarb	Camphor	0.11374264739332976	4
+Benalaxyl	Camphor	0.02118717974581474	2
+Boscalid	Camphor	0.0005985128473057187	1
+Myclobutanil	Camphor	0.026989255139840403	4
+Oxadixyl	Camphor	0.0023907574247689738	3
+Picoxystrobin	Camphor	0.0015260302253765558	3
+Terbumeton	Camphor	0.2953636827286846	10
+Enilconazole	Camphor	0.007679692044956043	2
+Acibenzolar-S-methyl	Camphor	0.0005353692247453231	1
+Bupirimate	Camphor	0.07868451423587594	3
+Buprofezin	Camphor	0.06572468606907257	5
+Carboxin	Camphor	0.0001694241029121043	2
+Ethofumesate	Camphor	0.0003202690777058269	1
+Fenamidone	Camphor	0.20590013512001082	7
+Perylene	Eucalyptol	0.0014044497521836833	1
+Phenanthrene	Eucalyptol	0.0034148154612311833	1
+Anthracene	Eucalyptol	0.010793886712320786	2
+Acenaphthene	Eucalyptol	0.0004886753565018645	1
+Fluoranthene	Eucalyptol	0.0018971366585618756	1
+Pyrene	Eucalyptol	0.001565020822458037	1
+para-Terphenyl	Eucalyptol	0.15572437045159315	6
+Benzo[b]naphtho[2,1-d]thiophene	Eucalyptol	0.07798065307438311	8
+2,3-Benzofluorene	Eucalyptol	0.009162233159775249	2
+Benzofluoranthene	Eucalyptol	0.01523303378392369	2
+Benzo(k)fluoranthene	Eucalyptol	0.002696537442822844	1
+Indeno[1,2,3-cd]pyrene	Eucalyptol	0.0033438913959490304	2
+Dibenzanthracene	Eucalyptol	0.002530635163215663	1
+Benzophenone	Eucalyptol	0.06244559792134968	4
+4-Methylbenzophenone	Eucalyptol	0.30755603820926647	6
+2,6-Dichloro-4-nitroaniline	Eucalyptol	0.09465765321002464	8
+1-Methylphenanthrene	Eucalyptol	0.013016664259561387	5
+Triclosan	Eucalyptol	0.00945206204023371	1
+Drometrizole	Eucalyptol	0.15933336428404382	10
+Enzacamene	Eucalyptol	0.2576720702089164	27
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Eucalyptol	0.4829453567931205	6
+Octrizole	Eucalyptol	0.08939250799934323	3
+1,2,7,9-Tetrachlorodibenzofuran	Eucalyptol	0.3685418267923798	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Eucalyptol	0.031145536613949747	3
+2,4,6-Trichlorobiphenyl	Eucalyptol	0.004851216121389935	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Eucalyptol	0.011531246368663171	2
+beta-Hexachlorocyclohexane	Eucalyptol	0.0006986208693982762	3
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Eucalyptol	0.024022321734494624	5
+Lindane	Eucalyptol	0.03252321654191833	5
+delta-Hexachlorocyclohexane	Eucalyptol	0.03365130208426294	5
+epsilon-Hexachlorocyclohexane	Eucalyptol	0.029944751617155718	5
+Pentachlorobenzene	Eucalyptol	0.030788053316574332	2
+Hexachlorobenzene	Eucalyptol	0.050171902804727914	2
+2,4'-Dichlorodiphenyldichloroethylene	Eucalyptol	0.002372155333658704	1
+2,4'-Dichlorodiphenyldichloroethane	Eucalyptol	0.006788230404504523	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Eucalyptol	0.2744330012375872	4
+2,4,4'-Trichlorobiphenyl	Eucalyptol	0.0017766682708401104	1
+2,2',4,5,5'-Pentachlorobiphenyl	Eucalyptol	0.021242064209790665	2
+2,3',4,4',5-Pentachlorobiphenyl	Eucalyptol	0.0010122616231509646	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Eucalyptol	0.017702236341128122	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Eucalyptol	0.04572527642842376	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Eucalyptol	0.022466445239510684	3
+2,2',5,5'-Tetrachlorobiphenyl	Eucalyptol	0.020467404444902	2
+2,3',4,6-Tetrachlorobiphenyl	Eucalyptol	0.00457262721337809	1
+2,3',5',6-Tetrachlorobiphenyl	Eucalyptol	0.007318608815431146	1
+2,2',3,4',5-Pentachlorobiphenyl	Eucalyptol	0.025470555937760937	2
+2,3,3',4,5-Pentachlorobiphenyl	Eucalyptol	0.0019866514422613693	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Eucalyptol	0.007478812381009165	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Eucalyptol	0.0049714559519479715	3
+2,3,3',4',5',6-Hexachlorobiphenyl	Eucalyptol	0.006115697180732896	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Eucalyptol	0.0010621664195612913	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Eucalyptol	0.007506838582616811	2
+cis-Prallethrin	Eucalyptol	0.0014581453949726567	1
+trans-Prallethrin	Eucalyptol	0.00312146112580816	4
+cis-Resmethrin	Eucalyptol	0.0013451642398587971	2
+trans-Resmethrin	Eucalyptol	0.00010139452406488146	1
+cis-Tetramethrin	Eucalyptol	0.004229818171338263	4
+Fenpropathrin	Eucalyptol	0.02510722015448569	5
+Deltamethrin	Eucalyptol	0.014221867458701727	7
+Chlorpyrifos oxon	Eucalyptol	0.008247101229764383	6
+Transfluthrin	Eucalyptol	0.00039800881978734504	1
+cis-Allethrin	Eucalyptol	0.0030967967172327625	1
+trans-Allethrin	Eucalyptol	0.00025064060278982587	1
+cis-Cypermethrin_isomer1	Eucalyptol	0.0006633666405394738	1
+trans-Cypermethrin_isomer1	Eucalyptol	0.0005210741560658802	1
+cis-Cypermethrin_isomer2	Eucalyptol	0.0027515266467970263	3
+trans-Cypermethrin_isomer2	Eucalyptol	0.003586008897912118	3
+cis-Cyfluthrin_isomer1	Eucalyptol	0.0009665529730205312	1
+cis-Cyfluthrin_isomer2	Eucalyptol	0.0013469017496556932	2
+trans-Cyfluthrin_Isomer2	Eucalyptol	0.004150646348184239	6
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Eucalyptol	0.12821643645050124	5
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Eucalyptol	0.057372697352236955	4
+Estragole	Eucalyptol	0.1685514689423342	17
+Benzyl benzoate	Eucalyptol	0.03290688830393897	7
+Benzyl cinnamate	Eucalyptol	0.13611918534915526	10
+Benzyl salicylate	Eucalyptol	0.0013853011561064477	1
+Camphor	Eucalyptol	0.23246391291814936	17
+Eucalyptol	Eucalyptol	1.0	31
+Coumarin	Eucalyptol	0.02012542012364447	4
+Limonene	Eucalyptol	0.29507912716050205	14
+Isomethyl-alpha-ionone	Eucalyptol	0.12222780752916068	11
+delta-Iraldeine	Eucalyptol	0.0838757289878341	12
+Safrole	Eucalyptol	0.11957819444230214	14
+Cashmeran	Eucalyptol	0.5570188215200769	26
+Celestolide	Eucalyptol	0.5023960253684195	11
+Phantolide	Eucalyptol	0.5204399691999482	12
+Propham	Eucalyptol	0.047058028388612394	5
+Propoxur	Eucalyptol	0.009259155580603565	4
+Thiobencarb	Eucalyptol	0.00407046551906628	1
+Isoprocarb	Eucalyptol	0.02434080923296158	6
+Linuron	Eucalyptol	0.17699836766677965	13
+Metobromuron	Eucalyptol	0.18938849313357664	12
+Monolinuron	Eucalyptol	0.1543074888611477	8
+Pirimicarb	Eucalyptol	0.027570508816693935	4
+Benalaxyl	Eucalyptol	0.011778712583081741	2
+Boscalid	Eucalyptol	0.011019689271253644	3
+Myclobutanil	Eucalyptol	0.03691861028286213	3
+Oxadixyl	Eucalyptol	0.00399231825713734	2
+Picoxystrobin	Eucalyptol	0.01470411091208844	4
+Terbumeton	Eucalyptol	0.3574613537679075	13
+Enilconazole	Eucalyptol	0.004019859024488739	2
+Acibenzolar-S-methyl	Eucalyptol	0.0015460728685949446	5
+Bupirimate	Eucalyptol	0.1193262509026703	3
+Buprofezin	Eucalyptol	0.008498571152159585	5
+Carboxin	Eucalyptol	0.0019311932452006702	3
+Ethofumesate	Eucalyptol	0.0009642642186282878	1
+Fenamidone	Eucalyptol	0.35784239189966305	8
+Perylene	Coumarin	0.06516422811768255	1
+Phenanthrene	Coumarin	0.16687800337764866	2
+Anthracene	Coumarin	0.17018058175558717	2
+Acenaphthene	Coumarin	0.02584283794587948	2
+Fluoranthene	Coumarin	0.08802411463758482	1
+Pyrene	Coumarin	0.07261446963482437	1
+para-Terphenyl	Coumarin	0.24695402941626252	3
+Benzo[b]naphtho[2,1-d]thiophene	Coumarin	0.0005359476108744434	1
+2,3-Benzofluorene	Coumarin	0.024226151251113836	2
+Benzofluoranthene	Coumarin	0.18727398525199623	2
+Benzo(k)fluoranthene	Coumarin	0.12912122386995087	2
+Indeno[1,2,3-cd]pyrene	Coumarin	0.07528579108565205	1
+Dibenzanthracene	Coumarin	0.11741743469427213	1
+Benzophenone	Coumarin	0.02509161558062278	2
+2,4,6-Tribromophenol	Coumarin	0.0022132099386291434	1
+2,6-Dichloro-4-nitroaniline	Coumarin	0.34542929919277615	3
+1-Methylphenanthrene	Coumarin	0.05282965550189521	2
+Drometrizole	Coumarin	0.3319669609845781	3
+Enzacamene	Coumarin	0.11791424572959883	7
+Octrizole	Coumarin	0.00017420808332439163	1
+1,2,7,9-Tetrachlorodibenzofuran	Coumarin	0.0009100282773628593	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Coumarin	0.011884137502336732	2
+2,4,6-Trichlorobiphenyl	Coumarin	0.00024203745708831475	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Coumarin	0.0010201124095701821	1
+2,4'-Dichlorodiphenyldichloroethane	Coumarin	0.00017403997362824	1
+2,4'-Dichlorodiphenyltrichloroethane	Coumarin	0.0001571270677947029	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Coumarin	0.007504527478081813	1
+2,4,4'-Trichlorobiphenyl	Coumarin	0.0002064804686579243	1
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Coumarin	0.0070232867321935325	2
+trans-Prallethrin	Coumarin	0.00034880452255593817	2
+cis-Tetramethrin	Coumarin	0.0002795208346979548	1
+Deltamethrin	Coumarin	0.004799617494424538	2
+Chlorpyrifos oxon	Coumarin	0.06541442622614758	2
+cis-Cypermethrin_isomer1	Coumarin	0.00011270297032798115	1
+cis-Cypermethrin_isomer2	Coumarin	0.00025232941806486753	2
+trans-Cypermethrin_isomer2	Coumarin	0.013944471452496988	3
+cis-Cyfluthrin_isomer1	Coumarin	0.002421083169310287	1
+trans-Cyfluthrin_Isomer2	Coumarin	0.00014194106651877533	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Coumarin	0.004351745209231564	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Coumarin	0.0003830957909620951	2
+Estragole	Coumarin	0.17301995785953123	4
+Benzyl benzoate	Coumarin	0.00018804389875327784	1
+Benzyl cinnamate	Coumarin	0.0015419940746979892	1
+Camphor	Coumarin	0.34209774003669774	4
+Eucalyptol	Coumarin	0.02012542012364447	4
+Coumarin	Coumarin	1.0	8
+Limonene	Coumarin	0.2332381759064995	4
+Isomethyl-alpha-ionone	Coumarin	0.056925175162597486	4
+delta-Iraldeine	Coumarin	0.032860132979711264	5
+Safrole	Coumarin	0.06767263293955952	5
+Cashmeran	Coumarin	0.06278424833168465	5
+Celestolide	Coumarin	0.022416744444455898	2
+Phantolide	Coumarin	0.07785858154212927	3
+Propham	Coumarin	0.0003723931335647001	1
+Propoxur	Coumarin	0.30209501609607653	3
+Isoprocarb	Coumarin	0.004422717378034927	2
+Linuron	Coumarin	0.01281145759743263	4
+Metobromuron	Coumarin	0.000881045232078138	2
+Monolinuron	Coumarin	0.0009306408109897881	1
+Pirimicarb	Coumarin	0.01124426499569187	1
+Oxadixyl	Coumarin	0.00013064353747668173	1
+Terbumeton	Coumarin	0.2374250074307001	4
+Enilconazole	Coumarin	0.00754411573339368	2
+Acibenzolar-S-methyl	Coumarin	0.003301558804813864	1
+Buprofezin	Coumarin	0.0874543725961517	5
+Carboxin	Coumarin	0.00012897725386387557	1
+Fenamidone	Coumarin	0.04127530460264906	3
+Perylene	Limonene	0.00249747607765285	2
+Phenanthrene	Limonene	0.005787114626351641	2
+Anthracene	Limonene	0.01093670096409236	3
+Acenaphthene	Limonene	0.0016202242666612187	2
+Fluoranthene	Limonene	0.002693676833616449	1
+Pyrene	Limonene	0.002222117375971353	1
+para-Terphenyl	Limonene	0.06356370043482942	7
+Benzo[b]naphtho[2,1-d]thiophene	Limonene	0.18769287276573177	5
+2,3-Benzofluorene	Limonene	0.006912364451006439	3
+Benzofluoranthene	Limonene	0.014281554138284778	3
+Benzo(k)fluoranthene	Limonene	0.004320716656971214	2
+Indeno[1,2,3-cd]pyrene	Limonene	0.002303864028429755	1
+Dibenzanthracene	Limonene	0.0047012901948587866	2
+Benzophenone	Limonene	0.009930108262664564	7
+4-Methylbenzophenone	Limonene	0.09948257522786408	7
+2,4,6-Tribromophenol	Limonene	0.0005098374779564526	1
+2,6-Dichloro-4-nitroaniline	Limonene	0.05588256379251382	7
+1-Methylphenanthrene	Limonene	0.016185528682241962	6
+Triclosan	Limonene	0.002516406177492762	1
+Drometrizole	Limonene	0.4002907724415139	8
+Enzacamene	Limonene	0.24956013958993103	18
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Limonene	0.15972656645779465	5
+1,2,7,9-Tetrachlorodibenzofuran	Limonene	0.00046676055048790573	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Limonene	0.03134317844497248	5
+2,4,6-Trichlorobiphenyl	Limonene	0.0023762794925219887	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Limonene	0.010088183644133228	4
+beta-Hexachlorocyclohexane	Limonene	0.00014625262378380698	1
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Limonene	0.0023401368826550593	2
+Lindane	Limonene	0.0026862337982163104	2
+delta-Hexachlorocyclohexane	Limonene	0.0028867440185146205	2
+epsilon-Hexachlorocyclohexane	Limonene	0.002296806505824019	2
+Pentachlorobenzene	Limonene	0.024295477027958496	3
+Hexachlorobenzene	Limonene	0.04408374865328258	3
+2,4'-Dichlorodiphenyldichloroethylene	Limonene	0.0014495683401846615	2
+2,4'-Dichlorodiphenyldichloroethane	Limonene	0.0004836733796732545	2
+2,4'-Dichlorodiphenyltrichloroethane	Limonene	0.0023336411394963234	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Limonene	0.007428299620503219	2
+2,4,4'-Trichlorobiphenyl	Limonene	0.00047299932999454714	1
+2,2',4,5,5'-Pentachlorobiphenyl	Limonene	0.016255266353638925	4
+2,3',4,4',5-Pentachlorobiphenyl	Limonene	0.0002694926663508183	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Limonene	0.01581473933834885	4
+2,2',4,4',5,5'-Hexachlorobiphenyl	Limonene	0.12410274387160589	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Limonene	0.02203114739569096	5
+2,2',5,5'-Tetrachlorobiphenyl	Limonene	0.013065675403132656	4
+2,3',4,6-Tetrachlorobiphenyl	Limonene	0.0027717033690489007	2
+2,3',5',6-Tetrachlorobiphenyl	Limonene	0.004594526261245356	2
+2,2',3,4',5-Pentachlorobiphenyl	Limonene	0.02036089211877609	4
+2,3,3',4,5-Pentachlorobiphenyl	Limonene	0.000528902787619431	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Limonene	0.006716224205659256	3
+2,3,3',4,5,6-Hexachlorobiphenyl	Limonene	0.004574012715270384	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Limonene	0.005425801277913351	3
+2,3,3',4',5,6-Hexachlorobiphenyl	Limonene	0.001085173929987277	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Limonene	0.007383322058394294	4
+cis-Prallethrin	Limonene	0.00011102776667432498	1
+cis-Resmethrin	Limonene	0.009553026804786426	4
+trans-Resmethrin	Limonene	0.00216265003343912	1
+cis-Tetramethrin	Limonene	0.005756563767548278	1
+Fenpropathrin	Limonene	0.015016899328999907	3
+Deltamethrin	Limonene	0.009074319228753784	4
+Chlorpyrifos oxon	Limonene	0.003479059660109711	3
+Transfluthrin	Limonene	0.007171306622310918	2
+trans-Cypermethrin_isomer2	Limonene	0.0041255823137542995	2
+cis-Cyfluthrin_isomer1	Limonene	0.0011572796286737825	2
+cis-Cyfluthrin_isomer2	Limonene	0.00017192968811251708	1
+trans-Cyfluthrin_Isomer2	Limonene	0.0036700469861672986	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Limonene	0.002534926685280242	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Limonene	0.001906002155352435	2
+Estragole	Limonene	0.4044458925628895	16
+Benzyl benzoate	Limonene	0.08060522670607632	4
+Benzyl cinnamate	Limonene	0.15465143334303	6
+Camphor	Limonene	0.5987164858034375	10
+Eucalyptol	Limonene	0.29507912716050205	14
+Coumarin	Limonene	0.2332381759064995	4
+Limonene	Limonene	1.0	23
+Isomethyl-alpha-ionone	Limonene	0.046453228521215834	5
+delta-Iraldeine	Limonene	0.05562176283719076	9
+Safrole	Limonene	0.1971505743717161	11
+Cashmeran	Limonene	0.47916927701557566	16
+Celestolide	Limonene	0.1688722889003018	7
+Phantolide	Limonene	0.23684990814952742	8
+Propham	Limonene	0.20934474300045622	4
+Propoxur	Limonene	0.10136199819580152	5
+Thiobencarb	Limonene	0.0025235353002728547	2
+Isoprocarb	Limonene	0.10435125181248102	7
+Linuron	Limonene	0.04129307423916237	6
+Metobromuron	Limonene	0.04425886296909089	4
+Monolinuron	Limonene	0.01409302157650144	3
+Pirimicarb	Limonene	0.011517472203246696	1
+Benalaxyl	Limonene	0.01874905473700994	2
+Boscalid	Limonene	0.003564059696348536	3
+Myclobutanil	Limonene	0.09786415464002726	3
+Oxadixyl	Limonene	0.06147531103934845	1
+Picoxystrobin	Limonene	0.004677684841905001	2
+Terbumeton	Limonene	0.2193878299825564	11
+Rotenone	Limonene	0.0006363250130608658	2
+Enilconazole	Limonene	0.002160516024136232	1
+Acibenzolar-S-methyl	Limonene	0.007166408111466832	3
+Bupirimate	Limonene	0.2844485523990927	4
+Buprofezin	Limonene	0.0494976047646462	6
+Carboxin	Limonene	0.006095515438480696	2
+Ethofumesate	Limonene	0.015567679611989524	1
+Fenamidone	Limonene	0.4549680796955883	5
+Perylene	Isomethyl-alpha-ionone	0.029962167865351642	2
+Phenanthrene	Isomethyl-alpha-ionone	0.00453135373056752	3
+Anthracene	Isomethyl-alpha-ionone	0.0071759990369378475	4
+Acenaphthene	Isomethyl-alpha-ionone	0.0016271118359050807	1
+Fluoranthene	Isomethyl-alpha-ionone	0.047746989325868454	5
+Pyrene	Isomethyl-alpha-ionone	0.04042396138879106	4
+para-Terphenyl	Isomethyl-alpha-ionone	0.06363618342931258	3
+Benzo[b]naphtho[2,1-d]thiophene	Isomethyl-alpha-ionone	0.09954096122074316	3
+Benzofluoranthene	Isomethyl-alpha-ionone	0.0018342570962363335	1
+Benzo(k)fluoranthene	Isomethyl-alpha-ionone	0.023071349061237728	2
+Benzophenone	Isomethyl-alpha-ionone	0.004648027564729531	3
+4-Methylbenzophenone	Isomethyl-alpha-ionone	0.04665634767601388	6
+2,6-Dichloro-4-nitroaniline	Isomethyl-alpha-ionone	0.07992764582706312	4
+1-Methylphenanthrene	Isomethyl-alpha-ionone	0.001074067705971129	2
+Drometrizole	Isomethyl-alpha-ionone	0.32153815297355554	7
+Enzacamene	Isomethyl-alpha-ionone	0.4608850399327907	28
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Isomethyl-alpha-ionone	0.19959358647067046	7
+Octrizole	Isomethyl-alpha-ionone	0.8332661945073115	4
+1,2,7,9-Tetrachlorodibenzofuran	Isomethyl-alpha-ionone	0.004684858650329907	1
+2,4,6-Trichlorobiphenyl	Isomethyl-alpha-ionone	0.0002599047838910927	1
+beta-Hexachlorocyclohexane	Isomethyl-alpha-ionone	0.011852743898520568	12
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Isomethyl-alpha-ionone	0.06120505922309892	7
+Lindane	Isomethyl-alpha-ionone	0.0613276605557105	7
+delta-Hexachlorocyclohexane	Isomethyl-alpha-ionone	0.06056681360967292	7
+epsilon-Hexachlorocyclohexane	Isomethyl-alpha-ionone	0.06372264784156287	7
+2,4'-Dichlorodiphenyldichloroethane	Isomethyl-alpha-ionone	0.04362739694978785	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Isomethyl-alpha-ionone	0.00368623504549515	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Isomethyl-alpha-ionone	0.0026085367531235803	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Isomethyl-alpha-ionone	8.031825338967273e-05	1
+trans-Prallethrin	Isomethyl-alpha-ionone	0.0007360793815587808	3
+cis-Resmethrin	Isomethyl-alpha-ionone	0.011559536024508018	4
+cis-Tetramethrin	Isomethyl-alpha-ionone	0.0010594474705737892	2
+Fenpropathrin	Isomethyl-alpha-ionone	0.009340341012530019	3
+Deltamethrin	Isomethyl-alpha-ionone	0.0007616611896011901	3
+Chlorpyrifos oxon	Isomethyl-alpha-ionone	0.0148367694599426	5
+cis-Allethrin	Isomethyl-alpha-ionone	0.00011059035300419629	1
+trans-Cypermethrin_isomer2	Isomethyl-alpha-ionone	0.007431660699277229	3
+cis-Cyfluthrin_isomer1	Isomethyl-alpha-ionone	0.0012430648360951763	1
+cis-Cyfluthrin_isomer2	Isomethyl-alpha-ionone	0.01219956025219407	1
+trans-Cyfluthrin_Isomer2	Isomethyl-alpha-ionone	0.01566965523740245	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Isomethyl-alpha-ionone	0.0018425595462554095	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Isomethyl-alpha-ionone	0.000727551602869824	1
+Estragole	Isomethyl-alpha-ionone	0.16361540906657548	7
+Benzyl cinnamate	Isomethyl-alpha-ionone	0.000988865403332131	2
+Camphor	Isomethyl-alpha-ionone	0.359838794693869	10
+Eucalyptol	Isomethyl-alpha-ionone	0.12222780752916068	11
+Coumarin	Isomethyl-alpha-ionone	0.056925175162597486	4
+Limonene	Isomethyl-alpha-ionone	0.046453228521215834	5
+Isomethyl-alpha-ionone	Isomethyl-alpha-ionone	1.0	31
+delta-Iraldeine	Isomethyl-alpha-ionone	0.01827945132073218	9
+Safrole	Isomethyl-alpha-ionone	0.07343955738100041	9
+Cashmeran	Isomethyl-alpha-ionone	0.4503307526410866	30
+Celestolide	Isomethyl-alpha-ionone	0.45269550344188864	22
+Phantolide	Isomethyl-alpha-ionone	0.20413477625866278	22
+Propham	Isomethyl-alpha-ionone	0.0034401680846644768	3
+Propoxur	Isomethyl-alpha-ionone	0.15299792417286204	5
+Thiobencarb	Isomethyl-alpha-ionone	0.0015890768262119854	3
+Isoprocarb	Isomethyl-alpha-ionone	0.13062584481443734	6
+Linuron	Isomethyl-alpha-ionone	0.09591527749656596	15
+Metobromuron	Isomethyl-alpha-ionone	0.05811515039753967	12
+Monolinuron	Isomethyl-alpha-ionone	0.13803916586095968	13
+Pirimicarb	Isomethyl-alpha-ionone	0.11351714026470461	10
+Benalaxyl	Isomethyl-alpha-ionone	0.0021279666440754993	1
+Boscalid	Isomethyl-alpha-ionone	0.0013316619253776194	1
+Myclobutanil	Isomethyl-alpha-ionone	0.004360643454039125	5
+Oxadixyl	Isomethyl-alpha-ionone	0.06142058531767093	7
+Picoxystrobin	Isomethyl-alpha-ionone	0.0027879246819686133	5
+Terbumeton	Isomethyl-alpha-ionone	0.4919624941645526	23
+Rotenone	Isomethyl-alpha-ionone	0.0012796172183009988	1
+Enilconazole	Isomethyl-alpha-ionone	0.0040289315756113315	2
+Acibenzolar-S-methyl	Isomethyl-alpha-ionone	0.0023837683409130904	3
+Bupirimate	Isomethyl-alpha-ionone	0.009298307472542119	4
+Buprofezin	Isomethyl-alpha-ionone	0.0482711146582623	12
+Carboxin	Isomethyl-alpha-ionone	0.002006042449542631	2
+Ethofumesate	Isomethyl-alpha-ionone	0.007556052698811984	2
+Fenamidone	Isomethyl-alpha-ionone	0.023153444567903744	5
+Perylene	delta-Iraldeine	0.010722361197213872	4
+Phenanthrene	delta-Iraldeine	0.005219350726824032	2
+Anthracene	delta-Iraldeine	0.00929187418841471	3
+Acenaphthene	delta-Iraldeine	0.0011973816223036873	3
+Fluoranthene	delta-Iraldeine	0.01462107707357017	2
+Pyrene	delta-Iraldeine	0.01167786214890189	2
+para-Terphenyl	delta-Iraldeine	0.05880028187876725	5
+Benzo[b]naphtho[2,1-d]thiophene	delta-Iraldeine	0.011880756270630516	4
+2,3-Benzofluorene	delta-Iraldeine	0.005252644616519294	2
+Benzofluoranthene	delta-Iraldeine	0.022539360638401017	5
+Benzo(k)fluoranthene	delta-Iraldeine	0.012132513018795733	4
+Indeno[1,2,3-cd]pyrene	delta-Iraldeine	0.0013830372949880398	1
+Dibenzanthracene	delta-Iraldeine	0.007604309129300225	3
+Benzophenone	delta-Iraldeine	0.016973226060843633	7
+4-Methylbenzophenone	delta-Iraldeine	0.07835595970555077	8
+2,6-Dichloro-4-nitroaniline	delta-Iraldeine	0.050744863993523334	8
+1-Methylphenanthrene	delta-Iraldeine	0.008772610108348941	7
+Drometrizole	delta-Iraldeine	0.057515537146320905	7
+Enzacamene	delta-Iraldeine	0.08786626422001198	27
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	delta-Iraldeine	0.21704491482794938	4
+Octrizole	delta-Iraldeine	0.008099355058451182	3
+1,2,7,9-Tetrachlorodibenzofuran	delta-Iraldeine	0.001458618741317179	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	delta-Iraldeine	0.008238703279785868	4
+2,4,6-Trichlorobiphenyl	delta-Iraldeine	0.0002401095561174158	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	delta-Iraldeine	0.0050773692170626794	3
+beta-Hexachlorocyclohexane	delta-Iraldeine	0.03577314564235172	11
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	delta-Iraldeine	0.07062704615114215	4
+Lindane	delta-Iraldeine	0.06952896150135277	4
+delta-Hexachlorocyclohexane	delta-Iraldeine	0.06878690741332821	4
+epsilon-Hexachlorocyclohexane	delta-Iraldeine	0.07111635705814925	4
+Pentachlorobenzene	delta-Iraldeine	0.005114756248684424	2
+Hexachlorobenzene	delta-Iraldeine	0.011414889562135318	2
+2,4'-Dichlorodiphenyldichloroethane	delta-Iraldeine	0.006659450360981843	5
+2,2',4,5,5'-Pentachlorobiphenyl	delta-Iraldeine	0.003603622802270704	3
+2,3',4,4',5-Pentachlorobiphenyl	delta-Iraldeine	0.000424801347989434	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	delta-Iraldeine	0.004269053129277965	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	delta-Iraldeine	0.0005863564378650098	1
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	delta-Iraldeine	0.007728647144635443	4
+2,2',5,5'-Tetrachlorobiphenyl	delta-Iraldeine	0.0019882810285677386	3
+2,3',4,6-Tetrachlorobiphenyl	delta-Iraldeine	0.00030196763288807863	1
+2,3',5',6-Tetrachlorobiphenyl	delta-Iraldeine	0.0003148856195354372	1
+2,2',3,4',5-Pentachlorobiphenyl	delta-Iraldeine	0.004562540945982812	3
+3,3',4,5,5'-Pentachlorobiphenyl	delta-Iraldeine	0.0003717682071534169	1
+2,3',4,4',5',6-Hexachlorobiphenyl	delta-Iraldeine	0.0019115476193699975	2
+2,3,3',4,5,6-Hexachlorobiphenyl	delta-Iraldeine	0.002296448359759096	4
+2,3,3',4',5',6-Hexachlorobiphenyl	delta-Iraldeine	0.001446500016362333	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	delta-Iraldeine	0.0027543075398976757	2
+trans-Prallethrin	delta-Iraldeine	0.0011013791304466778	4
+cis-Resmethrin	delta-Iraldeine	0.00021922877374864208	1
+trans-Resmethrin	delta-Iraldeine	0.00017328742335678477	1
+cis-Tetramethrin	delta-Iraldeine	0.0021055910742523026	3
+Fenpropathrin	delta-Iraldeine	0.009722542749863929	2
+Deltamethrin	delta-Iraldeine	0.02949764859549533	6
+Chlorpyrifos oxon	delta-Iraldeine	0.007017578463332564	8
+cis-Allethrin	delta-Iraldeine	9.76740420999194e-05	1
+trans-Allethrin	delta-Iraldeine	0.00016800259069440351	1
+cis-Cypermethrin_isomer1	delta-Iraldeine	0.00010376951205395805	1
+cis-Cypermethrin_isomer2	delta-Iraldeine	0.0005626605043325035	2
+trans-Cypermethrin_isomer2	delta-Iraldeine	0.015528696755503873	6
+cis-Cyfluthrin_isomer1	delta-Iraldeine	0.0006352745827380163	2
+cis-Cyfluthrin_isomer2	delta-Iraldeine	0.002071621384774734	5
+trans-Cyfluthrin_Isomer2	delta-Iraldeine	0.016547727933475524	7
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	delta-Iraldeine	0.0004654580603716261	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	delta-Iraldeine	0.0002580350226233829	2
+Estragole	delta-Iraldeine	0.028557191191956727	12
+Benzyl benzoate	delta-Iraldeine	0.0019310377302942149	2
+Benzyl cinnamate	delta-Iraldeine	0.003610918305619735	3
+Camphor	delta-Iraldeine	0.026458213527753505	9
+Eucalyptol	delta-Iraldeine	0.0838757289878341	12
+Coumarin	delta-Iraldeine	0.032860132979711264	5
+Limonene	delta-Iraldeine	0.05562176283719076	9
+Isomethyl-alpha-ionone	delta-Iraldeine	0.01827945132073218	9
+delta-Iraldeine	delta-Iraldeine	1.0	31
+Safrole	delta-Iraldeine	0.030228299699309867	10
+Cashmeran	delta-Iraldeine	0.1118100438926125	23
+Celestolide	delta-Iraldeine	0.15584275138081455	10
+Phantolide	delta-Iraldeine	0.16558642224453468	11
+Propham	delta-Iraldeine	0.03627862526587976	5
+Propoxur	delta-Iraldeine	0.17809111034893568	5
+Thiobencarb	delta-Iraldeine	0.001029057032908518	2
+Isoprocarb	delta-Iraldeine	0.006179771732548211	4
+Linuron	delta-Iraldeine	0.022069574460263232	9
+Metobromuron	delta-Iraldeine	0.0270941874456185	9
+Monolinuron	delta-Iraldeine	0.024582666786458957	8
+Pirimicarb	delta-Iraldeine	0.023894968604305514	6
+Benalaxyl	delta-Iraldeine	0.0011718090427803854	4
+Boscalid	delta-Iraldeine	0.0025539183560305398	2
+Myclobutanil	delta-Iraldeine	0.007503840466078456	8
+Oxadixyl	delta-Iraldeine	0.007716598291118097	9
+Picoxystrobin	delta-Iraldeine	0.005511161793787555	1
+Terbumeton	delta-Iraldeine	0.12823902198419956	15
+Rotenone	delta-Iraldeine	0.0002354461660337641	1
+Enilconazole	delta-Iraldeine	0.0020047702069968987	2
+Acibenzolar-S-methyl	delta-Iraldeine	0.012974459484260445	7
+Bupirimate	delta-Iraldeine	0.00373662357381458	4
+Buprofezin	delta-Iraldeine	0.01121134743565558	6
+Carboxin	delta-Iraldeine	0.0011315089004701677	2
+Fenamidone	delta-Iraldeine	0.014791952326994103	7
+Perylene	Safrole	0.0653442903989148	4
+Phenanthrene	Safrole	0.14311155415314497	4
+Anthracene	Safrole	0.1374943546662394	6
+Acenaphthene	Safrole	0.2434476039636459	4
+Fluoranthene	Safrole	0.12743652827447005	3
+Pyrene	Safrole	0.13898151187108904	2
+para-Terphenyl	Safrole	0.15637487877344586	5
+Benzo[b]naphtho[2,1-d]thiophene	Safrole	0.1481290129408056	7
+2,3-Benzofluorene	Safrole	0.282291706819227	5
+Benzofluoranthene	Safrole	0.0491042196633561	5
+Benzo(k)fluoranthene	Safrole	0.07603179843403607	5
+Indeno[1,2,3-cd]pyrene	Safrole	0.06928839118929304	2
+Dibenzanthracene	Safrole	0.06576906138909897	4
+Benzophenone	Safrole	0.15285086128742875	8
+4-Methylbenzophenone	Safrole	0.0408674722335682	6
+2,4,6-Tribromophenol	Safrole	0.008002659507285176	1
+2,6-Dichloro-4-nitroaniline	Safrole	0.27781610677984525	9
+1-Methylphenanthrene	Safrole	0.28857714964988884	8
+Triclosan	Safrole	0.01649949498733437	5
+Drometrizole	Safrole	0.3200389815263925	12
+Enzacamene	Safrole	0.2018024010217051	22
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Safrole	0.011527889582838551	3
+Octrizole	Safrole	0.07457417810802602	2
+1,2,7,9-Tetrachlorodibenzofuran	Safrole	0.07271086257793902	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Safrole	0.15665439605694173	7
+2,4,6-Trichlorobiphenyl	Safrole	0.020054781488235834	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Safrole	0.041889909725314506	6
+beta-Hexachlorocyclohexane	Safrole	0.021041307521405046	5
+Pentachlorobenzene	Safrole	0.1275818122909468	6
+Hexachlorobenzene	Safrole	0.1831302267668988	4
+2,4'-Dichlorodiphenyldichloroethylene	Safrole	0.0183309625495068	4
+2,4'-Dichlorodiphenyldichloroethane	Safrole	0.00047499439373142817	2
+2,4'-Dichlorodiphenyltrichloroethane	Safrole	0.00023675396980489866	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Safrole	0.14341700241743927	3
+2,4,4'-Trichlorobiphenyl	Safrole	0.012273942453657831	3
+2,2',4,5,5'-Pentachlorobiphenyl	Safrole	0.07762092207731093	5
+2,3',4,4',5-Pentachlorobiphenyl	Safrole	0.009589256060502387	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Safrole	0.07691875042014486	5
+2,2',4,4',5,5'-Hexachlorobiphenyl	Safrole	0.004475266007985015	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Safrole	0.1017665223346488	7
+2,2',5,5'-Tetrachlorobiphenyl	Safrole	0.06550497678945129	5
+2,3',4,6-Tetrachlorobiphenyl	Safrole	0.023573077299828236	4
+2,3',5',6-Tetrachlorobiphenyl	Safrole	0.031306725812855825	3
+2,2',3,4',5-Pentachlorobiphenyl	Safrole	0.09992794587764317	5
+2,3,3',4,5-Pentachlorobiphenyl	Safrole	0.008752033043937478	2
+3,3',4,5,5'-Pentachlorobiphenyl	Safrole	0.009240315556596164	2
+2,3',4,4',5',6-Hexachlorobiphenyl	Safrole	0.03583555665449088	4
+2,3,3',4,5,6-Hexachlorobiphenyl	Safrole	0.03306897060246328	7
+2,3,3',4',5',6-Hexachlorobiphenyl	Safrole	0.030501945079011175	4
+2,3,3',4',5,6-Hexachlorobiphenyl	Safrole	0.012595058910778395	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Safrole	0.03698021425150724	5
+trans-Prallethrin	Safrole	0.001122677398640478	3
+cis-Resmethrin	Safrole	0.004392932474603762	1
+cis-Tetramethrin	Safrole	0.0015989009716308525	3
+Fenpropathrin	Safrole	0.0525921659025565	3
+cis-Phenothrin	Safrole	6.247281844854003e-05	1
+Deltamethrin	Safrole	0.01709955440089592	7
+Chlorpyrifos oxon	Safrole	0.029070430108926185	7
+Transfluthrin	Safrole	0.011627837296948234	3
+cis-Allethrin	Safrole	8.554087546627002e-05	1
+cis-Cypermethrin_isomer1	Safrole	0.0005671621783351787	1
+trans-Cypermethrin_isomer1	Safrole	0.0003338761202953414	1
+cis-Cypermethrin_isomer2	Safrole	0.0050765399563874975	2
+trans-Cypermethrin_isomer2	Safrole	0.012695695091614266	3
+cis-Cyfluthrin_isomer1	Safrole	0.0042382407186927415	2
+cis-Cyfluthrin_isomer2	Safrole	0.0060098286591947405	3
+trans-Cyfluthrin_Isomer2	Safrole	0.0020403919393158134	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Safrole	0.05233527467847245	6
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Safrole	0.033360691942959285	5
+Estragole	Safrole	0.5499282370958044	15
+Benzyl benzoate	Safrole	0.004128196363972208	4
+Benzyl cinnamate	Safrole	0.03708244655480545	7
+Camphor	Safrole	0.19683210738965515	11
+Eucalyptol	Safrole	0.11957819444230214	14
+Coumarin	Safrole	0.06767263293955952	5
+Limonene	Safrole	0.1971505743717161	11
+Isomethyl-alpha-ionone	Safrole	0.07343955738100041	9
+delta-Iraldeine	Safrole	0.030228299699309867	10
+Safrole	Safrole	1.0	26
+Cashmeran	Safrole	0.15022366881315388	20
+Celestolide	Safrole	0.05701104687088794	11
+Phantolide	Safrole	0.07090095507959823	11
+Propham	Safrole	0.13740114864539127	7
+Propoxur	Safrole	0.03465062851114289	5
+Thiobencarb	Safrole	0.011368688779142929	1
+Isoprocarb	Safrole	0.05381973390967904	9
+Linuron	Safrole	0.1188253677225583	14
+Metobromuron	Safrole	0.15970719790948743	11
+Monolinuron	Safrole	0.06667573240637532	8
+Pirimicarb	Safrole	0.008671189566536881	5
+Benalaxyl	Safrole	0.04340101210801542	3
+Boscalid	Safrole	0.0011666309044032974	1
+Myclobutanil	Safrole	0.0030228172309239285	2
+Oxadixyl	Safrole	0.002892814715262726	3
+Picoxystrobin	Safrole	0.03672480395791079	2
+Terbumeton	Safrole	0.08876187205097429	12
+Enilconazole	Safrole	0.0014316537639813935	2
+Acibenzolar-S-methyl	Safrole	0.0026693329130568796	2
+Bupirimate	Safrole	0.011031410553469147	3
+Buprofezin	Safrole	0.007684052801681994	4
+Carboxin	Safrole	0.0007286648695300582	2
+Ethofumesate	Safrole	0.004007333370239634	2
+Fenamidone	Safrole	0.033972430110607105	7
+Perylene	Cashmeran	0.029760402289703447	5
+Phenanthrene	Cashmeran	0.012978254866646147	6
+Anthracene	Cashmeran	0.02351750667529902	8
+Acenaphthene	Cashmeran	0.0018124121453615989	3
+Fluoranthene	Cashmeran	0.06624636048404206	7
+Pyrene	Cashmeran	0.058230686811971966	6
+para-Terphenyl	Cashmeran	0.23715794736745072	11
+Benzo[b]naphtho[2,1-d]thiophene	Cashmeran	0.054752849264991764	8
+2,3-Benzofluorene	Cashmeran	0.0028461921372079113	3
+Benzofluoranthene	Cashmeran	0.012203765482451048	5
+Benzo(k)fluoranthene	Cashmeran	0.024879465358600656	5
+Indeno[1,2,3-cd]pyrene	Cashmeran	0.0008663716176821001	1
+Dibenzanthracene	Cashmeran	0.0034990544926896128	2
+Benzophenone	Cashmeran	0.03577016437997416	10
+4-Methylbenzophenone	Cashmeran	0.3560840010563466	13
+2,6-Dichloro-4-nitroaniline	Cashmeran	0.05052257158133107	9
+1-Methylphenanthrene	Cashmeran	0.006806100888599047	8
+Triclosan	Cashmeran	0.020158179380140116	1
+Drometrizole	Cashmeran	0.19085097246014968	12
+Enzacamene	Cashmeran	0.5786460730471003	56
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Cashmeran	0.6408958967468743	9
+Octrizole	Cashmeran	0.18808373330582287	4
+1,2,7,9-Tetrachlorodibenzofuran	Cashmeran	0.046984864735661366	5
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Cashmeran	0.04695373268688373	6
+2,4,6-Trichlorobiphenyl	Cashmeran	0.010582048428683825	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Cashmeran	0.011228613748248522	5
+beta-Hexachlorocyclohexane	Cashmeran	0.039837054671217106	23
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Cashmeran	0.04394540646821708	14
+Lindane	Cashmeran	0.04488785801915005	15
+delta-Hexachlorocyclohexane	Cashmeran	0.04452492376017398	14
+epsilon-Hexachlorocyclohexane	Cashmeran	0.04648766014935115	14
+Pentachlorobenzene	Cashmeran	0.05419275341235388	4
+Hexachlorobenzene	Cashmeran	0.075057297331641	4
+2,4'-Dichlorodiphenyldichloroethylene	Cashmeran	0.005188309243823991	2
+2,4'-Dichlorodiphenyldichloroethane	Cashmeran	0.045290601355912834	11
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Cashmeran	0.06553979249569547	5
+2,4,4'-Trichlorobiphenyl	Cashmeran	0.0037890565624887464	1
+2,2',4,5,5'-Pentachlorobiphenyl	Cashmeran	0.03774959950650695	5
+2,3',4,4',5-Pentachlorobiphenyl	Cashmeran	0.0026788760200147956	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Cashmeran	0.02738262462581359	5
+2,2',4,4',5,5'-Hexachlorobiphenyl	Cashmeran	0.07971916446514556	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Cashmeran	0.029032798749006508	6
+2,2',5,5'-Tetrachlorobiphenyl	Cashmeran	0.04206115431474483	5
+2,3',4,6-Tetrachlorobiphenyl	Cashmeran	0.010367233440568249	3
+2,3',5',6-Tetrachlorobiphenyl	Cashmeran	0.016411864410886587	3
+2,2',3,4',5-Pentachlorobiphenyl	Cashmeran	0.04602554128113853	5
+2,3,3',4,5-Pentachlorobiphenyl	Cashmeran	0.00423688248854623	1
+3,3',4,5,5'-Pentachlorobiphenyl	Cashmeran	0.00045512637099305554	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Cashmeran	0.011440402720621941	4
+2,3,3',4,5,6-Hexachlorobiphenyl	Cashmeran	0.008154203135924886	6
+2,3,3',4',5',6-Hexachlorobiphenyl	Cashmeran	0.009560555376124952	4
+2,3,3',4',5,6-Hexachlorobiphenyl	Cashmeran	0.0023920569340033474	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Cashmeran	0.009230910547695094	4
+cis-Prallethrin	Cashmeran	0.00038936244362004616	1
+trans-Prallethrin	Cashmeran	0.0010135312700468373	6
+cis-Resmethrin	Cashmeran	0.011300713642774286	5
+trans-Resmethrin	Cashmeran	0.0006379074671617262	1
+cis-Tetramethrin	Cashmeran	0.001310514492975328	4
+Fenpropathrin	Cashmeran	0.03174155691830008	7
+cis-Cyphenothrin	Cashmeran	0.00015941070914326225	1
+trans-Fenvalerate	Cashmeran	0.0003636990743944108	2
+Deltamethrin	Cashmeran	0.008786572006104356	11
+Chlorpyrifos oxon	Cashmeran	0.02293794452773258	10
+Transfluthrin	Cashmeran	0.0005880857448402635	2
+cis-Allethrin	Cashmeran	0.0009156798216768292	2
+trans-Allethrin	Cashmeran	7.127462711615528e-05	1
+cis-Cypermethrin_isomer1	Cashmeran	7.212906128136444e-05	1
+trans-Cypermethrin_isomer1	Cashmeran	0.00020656946113125472	2
+cis-Cypermethrin_isomer2	Cashmeran	0.0009566762480662227	3
+trans-Cypermethrin_isomer2	Cashmeran	0.0034063497505407193	7
+cis-Cyfluthrin_isomer1	Cashmeran	0.00029496935187832077	2
+cis-Cyfluthrin_isomer2	Cashmeran	0.004106020651114194	6
+trans-Cyfluthrin_Isomer2	Cashmeran	0.008275359796901664	10
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Cashmeran	0.024557179728475733	7
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Cashmeran	0.009165219373309861	5
+Estragole	Cashmeran	0.2830354957610079	19
+Benzyl benzoate	Cashmeran	0.012992930241527714	7
+Benzyl cinnamate	Cashmeran	0.021110366642513177	12
+Benzyl salicylate	Cashmeran	0.0008377103263969	2
+Camphor	Cashmeran	0.2947750201183015	17
+Eucalyptol	Cashmeran	0.5570188215200769	26
+Coumarin	Cashmeran	0.06278424833168465	5
+Limonene	Cashmeran	0.47916927701557566	16
+Isomethyl-alpha-ionone	Cashmeran	0.4503307526410866	30
+delta-Iraldeine	Cashmeran	0.1118100438926125	23
+Safrole	Cashmeran	0.15022366881315388	20
+Cashmeran	Cashmeran	1.0	63
+Celestolide	Cashmeran	0.7225826470156327	29
+Phantolide	Cashmeran	0.726802616122364	31
+Propham	Cashmeran	0.10549406907409759	11
+Propoxur	Cashmeran	0.04999354950582217	6
+Thiobencarb	Cashmeran	0.011861997045967661	8
+Isoprocarb	Cashmeran	0.057735853789417466	8
+Linuron	Cashmeran	0.19256255215253187	28
+Metobromuron	Cashmeran	0.15965203637335912	22
+Monolinuron	Cashmeran	0.22332375918419792	25
+Pirimicarb	Cashmeran	0.06125056214055917	13
+Benalaxyl	Cashmeran	0.01212178946915655	8
+Boscalid	Cashmeran	0.01626432138041687	4
+Myclobutanil	Cashmeran	0.07338669138721796	12
+Oxadixyl	Cashmeran	0.07915706357072157	10
+Picoxystrobin	Cashmeran	0.013632408003560506	9
+Terbumeton	Cashmeran	0.5696289247333745	29
+Rotenone	Cashmeran	0.0011684112150088645	2
+Enilconazole	Cashmeran	0.013179631806597349	8
+Acibenzolar-S-methyl	Cashmeran	0.0038738238834194927	6
+Bupirimate	Cashmeran	0.22291138309203856	11
+Buprofezin	Cashmeran	0.051419794804441456	14
+Carboxin	Cashmeran	0.0050845328373032555	5
+Ethofumesate	Cashmeran	0.021883793502946777	6
+Fenamidone	Cashmeran	0.3711542904483082	10
+Perylene	Celestolide	0.00632853603000457	3
+Phenanthrene	Celestolide	0.015617832218151328	5
+Anthracene	Celestolide	0.02149724179520257	6
+Acenaphthene	Celestolide	0.000572989047214884	2
+Fluoranthene	Celestolide	0.02398860290462488	6
+Pyrene	Celestolide	0.024098777092301165	5
+para-Terphenyl	Celestolide	0.2582302120906676	7
+Benzo[b]naphtho[2,1-d]thiophene	Celestolide	0.049211064855440835	2
+Benzofluoranthene	Celestolide	0.005493136090491417	2
+Benzo(k)fluoranthene	Celestolide	0.006004462707254613	3
+Indeno[1,2,3-cd]pyrene	Celestolide	0.011258167798730892	3
+Dibenzanthracene	Celestolide	0.009331819642982717	2
+Benzophenone	Celestolide	0.007621170312573415	5
+4-Methylbenzophenone	Celestolide	0.4377855442214253	8
+2,6-Dichloro-4-nitroaniline	Celestolide	0.038314934985391444	7
+1-Methylphenanthrene	Celestolide	0.00014029804856139052	1
+Drometrizole	Celestolide	0.17481858806491257	8
+Enzacamene	Celestolide	0.35476271953388594	31
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Celestolide	0.8877057276740841	8
+Octrizole	Celestolide	0.3997597288735445	3
+beta-Hexachlorocyclohexane	Celestolide	0.03141254543018021	12
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Celestolide	0.003642899008746294	6
+Lindane	Celestolide	0.004347303417232428	6
+delta-Hexachlorocyclohexane	Celestolide	0.004092658381560529	6
+epsilon-Hexachlorocyclohexane	Celestolide	0.004268030760358243	6
+2,4'-Dichlorodiphenyldichloroethane	Celestolide	0.018199646205964776	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Celestolide	0.0007979170730360665	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Celestolide	0.0032892217073651935	1
+trans-Prallethrin	Celestolide	0.0008439436383566043	2
+cis-Resmethrin	Celestolide	0.003981512561481752	5
+cis-Tetramethrin	Celestolide	0.0015094788683293829	1
+Fenpropathrin	Celestolide	0.03654511658292366	7
+cis-Cyphenothrin	Celestolide	0.00017063599986238544	1
+trans-Cyphenothrin	Celestolide	9.158409840507357e-05	1
+Flucythrinate_isomer2	Celestolide	0.0005671570008392006	1
+trans-Fenvalerate	Celestolide	0.00015240186748111532	1
+Deltamethrin	Celestolide	0.007447455119252671	9
+Chlorpyrifos oxon	Celestolide	0.0010871364358418685	2
+cis-Allethrin	Celestolide	0.0001539926643030452	1
+trans-Allethrin	Celestolide	0.00021624363647179383	1
+trans-Cypermethrin_isomer2	Celestolide	0.003598990675220583	5
+cis-Cyfluthrin_isomer1	Celestolide	0.00022571599815472107	2
+cis-Cyfluthrin_isomer2	Celestolide	0.006301405228036396	2
+trans-Cyfluthrin_Isomer2	Celestolide	0.011611471103683147	6
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Celestolide	0.00041221298296885997	1
+Estragole	Celestolide	0.18119902011139116	9
+Benzyl benzoate	Celestolide	0.0003131094873878507	2
+Benzyl cinnamate	Celestolide	0.0030981039744838214	4
+Benzyl salicylate	Celestolide	0.00045558418971648317	2
+Camphor	Celestolide	0.2389211406307289	11
+Eucalyptol	Celestolide	0.5023960253684195	11
+Coumarin	Celestolide	0.022416744444455898	2
+Limonene	Celestolide	0.1688722889003018	7
+Isomethyl-alpha-ionone	Celestolide	0.45269550344188864	22
+delta-Iraldeine	Celestolide	0.15584275138081455	10
+Safrole	Celestolide	0.05701104687088794	11
+Cashmeran	Celestolide	0.7225826470156327	29
+Celestolide	Celestolide	1.0	40
+Phantolide	Celestolide	0.9186250923821146	32
+Propham	Celestolide	0.012825133909953419	7
+Propoxur	Celestolide	0.03248661646806102	4
+Thiobencarb	Celestolide	0.0015541663077136302	3
+Isoprocarb	Celestolide	0.06657223395299919	6
+Linuron	Celestolide	0.07538370423659022	18
+Metobromuron	Celestolide	0.06800832937863181	16
+Monolinuron	Celestolide	0.0926282698072325	16
+Pirimicarb	Celestolide	0.049816390938421266	10
+Benalaxyl	Celestolide	0.0072099893350873545	6
+Boscalid	Celestolide	0.015799567808816483	2
+Myclobutanil	Celestolide	0.006816458499313545	6
+Oxadixyl	Celestolide	0.020532864834200627	6
+Picoxystrobin	Celestolide	0.0025634739087471397	5
+Terbumeton	Celestolide	0.7390353697534838	19
+Rotenone	Celestolide	0.0001235319712562559	1
+Enilconazole	Celestolide	0.004669382939401067	3
+Acibenzolar-S-methyl	Celestolide	0.0005245389884687943	3
+Bupirimate	Celestolide	0.041003184051977164	9
+Buprofezin	Celestolide	0.025974813048559094	13
+Carboxin	Celestolide	0.03035927045106904	4
+Ethofumesate	Celestolide	0.0004947004137277796	2
+Fenamidone	Celestolide	0.03604508634054142	6
+Perylene	Phantolide	0.005171685189631448	3
+Phenanthrene	Phantolide	0.0209203473911097	5
+Anthracene	Phantolide	0.029224094052561725	6
+Acenaphthene	Phantolide	0.0005388916785523289	2
+Fluoranthene	Phantolide	0.024521233062896247	6
+Pyrene	Phantolide	0.026674032513100604	5
+para-Terphenyl	Phantolide	0.2719478029234525	6
+Benzo[b]naphtho[2,1-d]thiophene	Phantolide	0.013399748934871208	4
+Benzofluoranthene	Phantolide	0.004020663331880282	2
+Benzo(k)fluoranthene	Phantolide	0.004863264592279183	3
+Indeno[1,2,3-cd]pyrene	Phantolide	0.0031809865558351516	1
+Dibenzanthracene	Phantolide	0.0029237236298542434	1
+Benzophenone	Phantolide	0.004980641877311987	5
+4-Methylbenzophenone	Phantolide	0.4719952650174602	7
+2,6-Dichloro-4-nitroaniline	Phantolide	0.020681133172007583	6
+Drometrizole	Phantolide	0.13702213614908568	6
+Enzacamene	Phantolide	0.31738263450453064	31
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Phantolide	0.9071379443537972	6
+Octrizole	Phantolide	0.06442309753796287	3
+1,2,7,9-Tetrachlorodibenzofuran	Phantolide	0.010661804037661034	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Phantolide	0.003172921127343096	1
+2,4,6-Trichlorobiphenyl	Phantolide	0.00017275983787112727	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Phantolide	0.0006160621202544933	1
+beta-Hexachlorocyclohexane	Phantolide	0.049454118090091065	13
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Phantolide	0.013988257868290792	6
+Lindane	Phantolide	0.014277951468245146	6
+delta-Hexachlorocyclohexane	Phantolide	0.014232952376927972	6
+epsilon-Hexachlorocyclohexane	Phantolide	0.014803849671912951	6
+Pentachlorobenzene	Phantolide	0.002365468119727195	1
+Hexachlorobenzene	Phantolide	0.004131401501585832	1
+2,4'-Dichlorodiphenyldichloroethylene	Phantolide	0.00015289715681271175	1
+2,4'-Dichlorodiphenyldichloroethane	Phantolide	0.028597314161327922	9
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Phantolide	0.02080654045145495	3
+2,2',4,5,5'-Pentachlorobiphenyl	Phantolide	0.0015280834333372569	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Phantolide	0.0014983645765719049	1
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Phantolide	0.00195657145890539	1
+2,2',5,5'-Tetrachlorobiphenyl	Phantolide	0.0012362152392252823	1
+2,3',4,6-Tetrachlorobiphenyl	Phantolide	0.00029051899551840743	1
+2,3',5',6-Tetrachlorobiphenyl	Phantolide	0.0004945787959413834	1
+2,2',3,4',5-Pentachlorobiphenyl	Phantolide	0.001992321442842121	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Phantolide	0.0006420457842090555	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Phantolide	0.0004168233472703723	1
+2,3,3',4',5',6-Hexachlorobiphenyl	Phantolide	0.0005240147912740286	1
+2,3,3',4',5,6-Hexachlorobiphenyl	Phantolide	0.00014997422675210484	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Phantolide	0.0006268288435190551	1
+trans-Prallethrin	Phantolide	0.0011865931212605295	2
+cis-Resmethrin	Phantolide	0.004966838998240474	5
+cis-Tetramethrin	Phantolide	0.001470115819155093	3
+Fenpropathrin	Phantolide	0.03829858074546033	7
+cis-Cyphenothrin	Phantolide	0.00014654245796741342	1
+Deltamethrin	Phantolide	0.012118181607899015	10
+Chlorpyrifos oxon	Phantolide	0.0037892505691323403	3
+Transfluthrin	Phantolide	0.00033761044008898713	2
+cis-Allethrin	Phantolide	0.0001898849143950083	1
+trans-Allethrin	Phantolide	0.00041341509712202606	2
+cis-Cypermethrin_isomer2	Phantolide	0.0012101008089623738	2
+trans-Cypermethrin_isomer2	Phantolide	0.005871037877116501	7
+cis-Cyfluthrin_isomer1	Phantolide	0.0005552094848142462	2
+cis-Cyfluthrin_isomer2	Phantolide	0.0016290762390850121	3
+trans-Cyfluthrin_Isomer2	Phantolide	0.007453065698396423	7
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Phantolide	0.005672245258511497	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Phantolide	0.0011980031015474811	1
+Estragole	Phantolide	0.17794653016188336	11
+Benzyl benzoate	Phantolide	0.0021935441432074858	1
+Benzyl cinnamate	Phantolide	0.009775340035052642	6
+Benzyl salicylate	Phantolide	0.00020560953768547426	1
+Camphor	Phantolide	0.2138084312700157	12
+Eucalyptol	Phantolide	0.5204399691999482	12
+Coumarin	Phantolide	0.07785858154212927	3
+Limonene	Phantolide	0.23684990814952742	8
+Isomethyl-alpha-ionone	Phantolide	0.20413477625866278	22
+delta-Iraldeine	Phantolide	0.16558642224453468	11
+Safrole	Phantolide	0.07090095507959823	11
+Cashmeran	Phantolide	0.726802616122364	31
+Celestolide	Phantolide	0.9186250923821146	32
+Phantolide	Phantolide	1.0	38
+Propham	Phantolide	0.023182361480699618	7
+Propoxur	Phantolide	0.0478353265209511	4
+Thiobencarb	Phantolide	0.002079090099229754	4
+Isoprocarb	Phantolide	0.015340968407862136	4
+Linuron	Phantolide	0.07920691502704903	19
+Metobromuron	Phantolide	0.08281724856940796	17
+Monolinuron	Phantolide	0.09558797226093148	16
+Pirimicarb	Phantolide	0.025335957533872633	11
+Benalaxyl	Phantolide	0.009882111068225407	4
+Benzoximate	Phantolide	0.000994855137074681	1
+Boscalid	Phantolide	0.016374521066695118	1
+Myclobutanil	Phantolide	0.000660478288644686	2
+Oxadixyl	Phantolide	0.014045990588407284	8
+Picoxystrobin	Phantolide	0.0035687103985012686	6
+Terbumeton	Phantolide	0.6927646020756858	19
+Rotenone	Phantolide	0.00011583002830611777	1
+Enilconazole	Phantolide	0.0040855124094469845	4
+Acibenzolar-S-methyl	Phantolide	0.00024405791142903522	2
+Bupirimate	Phantolide	0.025605078677037915	6
+Buprofezin	Phantolide	0.031259727793914165	12
+Carboxin	Phantolide	0.029915461215431267	5
+Ethofumesate	Phantolide	0.0010110333887924853	3
+Fenamidone	Phantolide	0.04706388584812521	6
+2,4,6-Tribromophenol	Iprovalicarb isomer 2	0.2855556607075043	6
+2,6-Dichloro-4-nitroaniline	Iprovalicarb isomer 2	0.0004059032086177284	1
+Triclosan	Iprovalicarb isomer 2	0.126870866956668	8
+1,2,7,9-Tetrachlorodibenzofuran	Iprovalicarb isomer 2	0.0029770449785842964	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Iprovalicarb isomer 2	0.03066703269719427	7
+2,4,6-Trichlorobiphenyl	Iprovalicarb isomer 2	0.0039446148379098074	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Iprovalicarb isomer 2	0.010980498052872012	4
+Mirex	Iprovalicarb isomer 2	0.010869095117342097	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Iprovalicarb isomer 2	0.00037123701414590245	1
+Lindane	Iprovalicarb isomer 2	0.000415815309215799	1
+epsilon-Hexachlorocyclohexane	Iprovalicarb isomer 2	0.0005612075461178024	2
+Pentachlorobenzene	Iprovalicarb isomer 2	0.0020982126515290255	2
+Hexachlorobenzene	Iprovalicarb isomer 2	0.036643728075818886	4
+2,4'-Dichlorodiphenyldichloroethylene	Iprovalicarb isomer 2	0.01107163288836354	9
+2,4'-Dichlorodiphenyltrichloroethane	Iprovalicarb isomer 2	0.007674152063764952	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Iprovalicarb isomer 2	0.06688721891348379	9
+2,4,4'-Trichlorobiphenyl	Iprovalicarb isomer 2	0.004921252215459988	3
+2,2',4,5,5'-Pentachlorobiphenyl	Iprovalicarb isomer 2	0.02232444705250089	13
+2,3',4,4',5-Pentachlorobiphenyl	Iprovalicarb isomer 2	0.01700004136378831	8
+2,2',3,4,4',5'-Hexachlorobiphenyl	Iprovalicarb isomer 2	0.019390320912912165	8
+2,2',4,4',5,5'-Hexachlorobiphenyl	Iprovalicarb isomer 2	0.04773131000266582	11
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Iprovalicarb isomer 2	0.036579891522938335	10
+2,2',5,5'-Tetrachlorobiphenyl	Iprovalicarb isomer 2	0.013765578651878779	10
+2,3',4,6-Tetrachlorobiphenyl	Iprovalicarb isomer 2	0.01601012575908806	8
+2,3',5',6-Tetrachlorobiphenyl	Iprovalicarb isomer 2	0.014676448176067603	6
+2,2',3,4',5-Pentachlorobiphenyl	Iprovalicarb isomer 2	0.022835433872259506	12
+2,3,3',4,5-Pentachlorobiphenyl	Iprovalicarb isomer 2	0.018846430839962566	8
+3,3',4,5,5'-Pentachlorobiphenyl	Iprovalicarb isomer 2	0.016241021607748173	8
+2,3',4,4',5',6-Hexachlorobiphenyl	Iprovalicarb isomer 2	0.017971148425555524	7
+2,3,3',4,5,6-Hexachlorobiphenyl	Iprovalicarb isomer 2	0.02254171027122866	10
+2,3,3',4',5',6-Hexachlorobiphenyl	Iprovalicarb isomer 2	0.02381426066150231	9
+2,3,3',4',5,6-Hexachlorobiphenyl	Iprovalicarb isomer 2	0.025600691864268575	9
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Iprovalicarb isomer 2	0.02915522452253817	7
+cis-Prallethrin	Iprovalicarb isomer 2	0.4013442810183225	8
+trans-Prallethrin	Iprovalicarb isomer 2	0.039143215618800055	8
+trans-Resmethrin	Iprovalicarb isomer 2	0.07229969669967486	16
+cis-Tetramethrin	Iprovalicarb isomer 2	0.008418898918826878	6
+trans-Tetramethrin	Iprovalicarb isomer 2	0.026669767764726494	5
+Bifenthrin	Iprovalicarb isomer 2	0.0057273082142889785	5
+cis-Phenothrin	Iprovalicarb isomer 2	0.03966553191502812	15
+trans-Phenothrin	Iprovalicarb isomer 2	0.03797538297427303	16
+Chlorpyrifos oxon	Iprovalicarb isomer 2	0.01254572558614548	10
+Transfluthrin	Iprovalicarb isomer 2	0.005300165406078345	5
+cis-Permethrin	Iprovalicarb isomer 2	0.014591902178663197	4
+trans-Permethrin	Iprovalicarb isomer 2	0.016049360905587902	4
+cis-Allethrin	Iprovalicarb isomer 2	0.14281003679339788	11
+trans-Allethrin	Iprovalicarb isomer 2	0.04030579619937723	10
+cis-Cypermethrin_isomer1	Iprovalicarb isomer 2	0.025449611860813792	3
+trans-Cypermethrin_isomer1	Iprovalicarb isomer 2	0.025773009657148845	7
+cis-Cypermethrin_isomer2	Iprovalicarb isomer 2	0.016390255554880984	6
+trans-Cypermethrin_isomer2	Iprovalicarb isomer 2	0.03805936841859941	4
+cis-Cyfluthrin_isomer1	Iprovalicarb isomer 2	0.020371335237425736	10
+trans-Cyfluthrin_isomer1	Iprovalicarb isomer 2	0.015333487640707131	8
+cis-Cyfluthrin_isomer2	Iprovalicarb isomer 2	0.00016324475572054622	1
+trans-Cyfluthrin_Isomer2	Iprovalicarb isomer 2	0.001585013858550795	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Iprovalicarb isomer 2	0.009115505429007319	6
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Iprovalicarb isomer 2	0.005166523195326205	4
+Iprovalicarb isomer 2	Iprovalicarb isomer 2	1.0	32
+Linuron	Iprovalicarb isomer 2	0.020262797243814083	8
+Metobromuron	Iprovalicarb isomer 2	0.004421497098125223	4
+Benzoximate	Iprovalicarb isomer 2	0.010591744237084892	8
+Boscalid	Iprovalicarb isomer 2	0.025990654834343332	6
+Rotenone	Iprovalicarb isomer 2	0.008011022880546666	6
+Enilconazole	Iprovalicarb isomer 2	0.019467392220231593	5
+Ethofumesate	Iprovalicarb isomer 2	0.0007152441327478331	1
+Phenanthrene	Propham	0.004599279556903754	1
+Anthracene	Propham	0.009725603617193735	2
+Fluoranthene	Propham	0.0055571270763585985	1
+Pyrene	Propham	0.007202600031149625	1
+para-Terphenyl	Propham	0.006003862804976353	2
+Benzophenone	Propham	0.01681233459405117	3
+4-Methylbenzophenone	Propham	0.0055786005777489055	2
+2,6-Dichloro-4-nitroaniline	Propham	0.002897699502998529	1
+1-Methylphenanthrene	Propham	0.010147180127301272	2
+Triclosan	Propham	0.0010512419946371707	1
+Drometrizole	Propham	0.014552613191127304	2
+Enzacamene	Propham	0.12804981878578214	12
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Propham	0.00043156817820983763	1
+1,2,7,9-Tetrachlorodibenzofuran	Propham	0.0522260752345435	3
+beta-Hexachlorocyclohexane	Propham	0.18169215585436302	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Propham	0.003057028467211949	1
+Lindane	Propham	0.003012859765327273	1
+delta-Hexachlorocyclohexane	Propham	0.0033786426194745613	1
+epsilon-Hexachlorocyclohexane	Propham	0.0022870879504797064	1
+2,4'-Dichlorodiphenyldichloroethane	Propham	0.010281559435755233	4
+2,4'-Dichlorodiphenyltrichloroethane	Propham	0.0006677452262033285	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Propham	0.07076814046855412	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Propham	0.016136412006411936	2
+trans-Prallethrin	Propham	0.0011097969371713298	2
+cis-Resmethrin	Propham	0.002619814295698977	1
+trans-Resmethrin	Propham	0.00340905273676748	1
+cis-Tetramethrin	Propham	0.0023505820166090444	2
+Fenpropathrin	Propham	0.0032346294854861683	2
+cis-Cyphenothrin	Propham	6.484046542422443e-05	1
+Deltamethrin	Propham	0.006779689502563448	7
+Chlorpyrifos oxon	Propham	0.000329847513247497	1
+cis-Cypermethrin_isomer1	Propham	0.0002594891510932822	1
+cis-Cypermethrin_isomer2	Propham	0.0029180436888432606	2
+trans-Cypermethrin_isomer2	Propham	0.0014031102598200073	3
+cis-Cyfluthrin_isomer1	Propham	0.0002142132359326909	1
+cis-Cyfluthrin_isomer2	Propham	0.021956193241937157	1
+trans-Cyfluthrin_Isomer2	Propham	0.0065012055263816045	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Propham	0.018453613522648384	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Propham	0.006334299939544428	3
+Estragole	Propham	0.02119445084130981	4
+Benzyl benzoate	Propham	0.00043295532951578814	1
+Benzyl cinnamate	Propham	0.013674301459502118	3
+Camphor	Propham	0.06860444690345371	5
+Eucalyptol	Propham	0.047058028388612394	5
+Coumarin	Propham	0.0003723931335647001	1
+Limonene	Propham	0.20934474300045622	4
+Isomethyl-alpha-ionone	Propham	0.0034401680846644768	3
+delta-Iraldeine	Propham	0.03627862526587976	5
+Safrole	Propham	0.13740114864539127	7
+Cashmeran	Propham	0.10549406907409759	11
+Celestolide	Propham	0.012825133909953419	7
+Phantolide	Propham	0.023182361480699618	7
+Propham	Propham	1.0	12
+Propoxur	Propham	0.003133124237008714	1
+Thiobencarb	Propham	0.0006407433682759162	1
+Isoprocarb	Propham	0.055519692885148346	3
+Linuron	Propham	0.31274896975998434	8
+Metobromuron	Propham	0.5369579716390854	8
+Monolinuron	Propham	0.2634770162538483	8
+Pirimicarb	Propham	0.021061774583001684	2
+Benalaxyl	Propham	0.029785103947420417	3
+Myclobutanil	Propham	0.01141438375576847	2
+Oxadixyl	Propham	0.007169905401452645	1
+Picoxystrobin	Propham	0.00013174932893552217	1
+Terbumeton	Propham	0.02370067716792286	5
+Acibenzolar-S-methyl	Propham	0.009175058346040224	1
+Bupirimate	Propham	0.08264881024505241	4
+Buprofezin	Propham	0.006377595614562137	2
+Carboxin	Propham	0.00029695932607705686	1
+Ethofumesate	Propham	0.0008694461863730297	1
+Fenamidone	Propham	0.058857146107057945	5
+Anthracene	Propoxur	0.00047608128260374807	1
+Acenaphthene	Propoxur	0.010613583482369493	1
+para-Terphenyl	Propoxur	0.006097473635023685	2
+2,3-Benzofluorene	Propoxur	0.0005690748238380372	1
+Benzofluoranthene	Propoxur	0.0007381042063479557	1
+Benzophenone	Propoxur	0.009894376496558685	2
+4-Methylbenzophenone	Propoxur	0.007928192648778276	2
+2,6-Dichloro-4-nitroaniline	Propoxur	0.10524025428157635	3
+1-Methylphenanthrene	Propoxur	0.0012438414274785023	2
+Drometrizole	Propoxur	0.13150596792001693	4
+Enzacamene	Propoxur	0.08593684773433127	7
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Propoxur	0.021255204190202	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Propoxur	0.0008094965434958008	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Propoxur	0.0005134140217742418	1
+beta-Hexachlorocyclohexane	Propoxur	0.001452268359375257	2
+Pentachlorobenzene	Propoxur	0.0005085189687026225	1
+Hexachlorobenzene	Propoxur	0.0012735178566126947	1
+2,4'-Dichlorodiphenyldichloroethane	Propoxur	0.0005352015001673031	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Propoxur	0.00038384636992925387	1
+2,2',4,5,5'-Pentachlorobiphenyl	Propoxur	0.00033926047723555595	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Propoxur	0.00043155055557953686	1
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Propoxur	0.0007583505199632853	1
+2,2',5,5'-Tetrachlorobiphenyl	Propoxur	0.00012806780891039157	1
+2,2',3,4',5-Pentachlorobiphenyl	Propoxur	0.00039673312390345414	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Propoxur	0.00019053545640983666	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Propoxur	0.0004622621338176702	2
+2,3,3',4',5',6-Hexachlorobiphenyl	Propoxur	0.00014681332152572781	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Propoxur	0.00027164900978667055	1
+cis-Resmethrin	Propoxur	0.0003076680300638027	1
+Fenpropathrin	Propoxur	0.008771132440125388	1
+Deltamethrin	Propoxur	0.003573020494907154	2
+Chlorpyrifos oxon	Propoxur	0.0075404534259823465	2
+trans-Cypermethrin_isomer2	Propoxur	0.046761844657101474	2
+cis-Cyfluthrin_isomer1	Propoxur	0.008108460722096152	1
+trans-Cyfluthrin_Isomer2	Propoxur	0.0016822518341005415	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Propoxur	0.00019829937533264724	1
+Estragole	Propoxur	0.039846256298910476	4
+Camphor	Propoxur	0.07514534225879173	2
+Eucalyptol	Propoxur	0.009259155580603565	4
+Coumarin	Propoxur	0.30209501609607653	3
+Limonene	Propoxur	0.10136199819580152	5
+Isomethyl-alpha-ionone	Propoxur	0.15299792417286204	5
+delta-Iraldeine	Propoxur	0.17809111034893568	5
+Safrole	Propoxur	0.03465062851114289	5
+Cashmeran	Propoxur	0.04999354950582217	6
+Celestolide	Propoxur	0.03248661646806102	4
+Phantolide	Propoxur	0.0478353265209511	4
+Propham	Propoxur	0.003133124237008714	1
+Propoxur	Propoxur	1.0	7
+Isoprocarb	Propoxur	0.004739893189506727	3
+Linuron	Propoxur	0.014022791946475889	4
+Metobromuron	Propoxur	0.004522690537421012	1
+Monolinuron	Propoxur	0.002110658511031734	1
+Terbumeton	Propoxur	0.6389006348331874	6
+Enilconazole	Propoxur	0.024753370290001225	1
+Acibenzolar-S-methyl	Propoxur	0.000447316438986001	1
+Buprofezin	Propoxur	0.13158342982426277	3
+Ethofumesate	Propoxur	0.0007975915751840642	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Pyraclostrobin	0.001632041442735337	1
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Pyraclostrobin	0.0012669104290044166	2
+Hexachlorobenzene	Pyraclostrobin	0.0003225690976420435	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Pyraclostrobin	0.0005147836106825928	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Pyraclostrobin	0.0023398715198902687	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Pyraclostrobin	0.001302688567500359	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Pyraclostrobin	0.0007412739587516518	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Pyraclostrobin	0.0005338002783421106	2
+2,3,3',4',5',6-Hexachlorobiphenyl	Pyraclostrobin	0.0006212192804646839	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Pyraclostrobin	0.0004986683415853897	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Pyraclostrobin	0.0013888462618293046	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Pyraclostrobin	0.00010197346559943426	1
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Pyraclostrobin	0.00012095022555101086	1
+Pyraclostrobin	Pyraclostrobin	0.9999999999999999	16
+Perylene	Thiobencarb	0.005102702742696307	1
+Phenanthrene	Thiobencarb	0.002339509465907968	1
+Anthracene	Thiobencarb	0.003358972100715945	1
+Fluoranthene	Thiobencarb	0.002826736500258898	1
+Pyrene	Thiobencarb	0.0036637370578463824	1
+para-Terphenyl	Thiobencarb	0.0017948446936762912	2
+Benzo[b]naphtho[2,1-d]thiophene	Thiobencarb	0.02035250890589712	4
+Benzofluoranthene	Thiobencarb	0.009344662122494218	1
+Benzo(k)fluoranthene	Thiobencarb	0.007698444928410972	1
+Indeno[1,2,3-cd]pyrene	Thiobencarb	0.01864947530105639	2
+Dibenzanthracene	Thiobencarb	0.012899824156074642	1
+Benzophenone	Thiobencarb	0.00025956040548330713	1
+4-Methylbenzophenone	Thiobencarb	0.001364163714248915	3
+2,4,6-Tribromophenol	Thiobencarb	0.00013844181553947203	1
+Triclosan	Thiobencarb	0.012075854912623788	4
+Drometrizole	Thiobencarb	0.09855073778488946	3
+Enzacamene	Thiobencarb	0.028859639540963867	11
+Octrizole	Thiobencarb	0.0001445700037341617	1
+1,2,7,9-Tetrachlorodibenzofuran	Thiobencarb	0.0021862886882060293	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Thiobencarb	0.023880126691468134	3
+2,4,6-Trichlorobiphenyl	Thiobencarb	0.030091964500474317	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Thiobencarb	0.004730424925667997	3
+beta-Hexachlorocyclohexane	Thiobencarb	0.022819899479996093	11
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Thiobencarb	0.027469060641662473	8
+Lindane	Thiobencarb	0.04313588707950394	9
+delta-Hexachlorocyclohexane	Thiobencarb	0.03876063615095414	9
+epsilon-Hexachlorocyclohexane	Thiobencarb	0.03598940897091405	9
+Pentachlorobenzene	Thiobencarb	0.02754939735832128	3
+Hexachlorobenzene	Thiobencarb	0.03781781576863265	3
+2,4'-Dichlorodiphenyldichloroethylene	Thiobencarb	0.002662543027776359	2
+2,4'-Dichlorodiphenyldichloroethane	Thiobencarb	0.01971601457714733	5
+2,4'-Dichlorodiphenyltrichloroethane	Thiobencarb	0.0004138398326976174	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Thiobencarb	0.013049191628799068	2
+2,4,4'-Trichlorobiphenyl	Thiobencarb	0.03821200454618725	3
+2,2',4,5,5'-Pentachlorobiphenyl	Thiobencarb	0.01910644862981957	4
+2,3',4,4',5-Pentachlorobiphenyl	Thiobencarb	0.0015258405069180927	3
+2,2',3,4,4',5'-Hexachlorobiphenyl	Thiobencarb	0.013707046385252318	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Thiobencarb	0.01413713943865387	3
+2,2',5,5'-Tetrachlorobiphenyl	Thiobencarb	0.022107291984304726	4
+2,3',4,6-Tetrachlorobiphenyl	Thiobencarb	0.00623299893557882	4
+2,3',5',6-Tetrachlorobiphenyl	Thiobencarb	0.00912921463042318	4
+2,2',3,4',5-Pentachlorobiphenyl	Thiobencarb	0.023452863944571647	4
+2,3,3',4,5-Pentachlorobiphenyl	Thiobencarb	0.0024107790930365555	2
+3,3',4,5,5'-Pentachlorobiphenyl	Thiobencarb	0.0005659769601568018	2
+2,3',4,4',5',6-Hexachlorobiphenyl	Thiobencarb	0.00579095087060221	3
+2,3,3',4,5,6-Hexachlorobiphenyl	Thiobencarb	0.0042989020712495985	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Thiobencarb	0.004851623531567849	3
+2,3,3',4',5,6-Hexachlorobiphenyl	Thiobencarb	0.0013118168342909292	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Thiobencarb	0.004347744790959241	2
+cis-Prallethrin	Thiobencarb	0.0015301107312435994	5
+trans-Prallethrin	Thiobencarb	0.006054431893508146	7
+cis-Resmethrin	Thiobencarb	0.01299847496995097	3
+trans-Resmethrin	Thiobencarb	0.014716176516125926	2
+cis-Tetramethrin	Thiobencarb	0.0011231392012895198	2
+Fenpropathrin	Thiobencarb	0.11770556723116142	9
+cis-Phenothrin	Thiobencarb	0.0003233192513650606	1
+trans-Phenothrin	Thiobencarb	0.00012041858015873807	1
+cis-Cyphenothrin	Thiobencarb	0.00831426272062015	2
+trans-Fenvalerate	Thiobencarb	0.0017317865912897655	2
+Deltamethrin	Thiobencarb	0.012005687845590425	2
+Chlorpyrifos oxon	Thiobencarb	0.010431870574067487	8
+Tefluthrin	Thiobencarb	0.007824477872099158	2
+Transfluthrin	Thiobencarb	0.010193428090700554	2
+cis-Permethrin	Thiobencarb	0.008207727649454462	3
+trans-Permethrin	Thiobencarb	0.0005050643931102419	2
+cis-Allethrin	Thiobencarb	0.012744664974151634	3
+trans-Allethrin	Thiobencarb	0.002714555459674388	4
+cis-Cypermethrin_isomer1	Thiobencarb	0.009413177483846964	1
+trans-Cypermethrin_isomer1	Thiobencarb	0.00016324533040841012	1
+trans-Cypermethrin_isomer2	Thiobencarb	0.011807576290502145	5
+cis-Cyfluthrin_isomer1	Thiobencarb	0.005434694303004758	1
+trans-Cyfluthrin_isomer1	Thiobencarb	0.009958450870986735	2
+cis-Cyfluthrin_isomer2	Thiobencarb	0.0032549186166274517	2
+trans-Cyfluthrin_Isomer2	Thiobencarb	0.00016656479548227398	1
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Thiobencarb	0.005841860314191904	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Thiobencarb	0.002176489838322298	4
+Estragole	Thiobencarb	0.029613826497610515	3
+Benzyl cinnamate	Thiobencarb	0.0011064671695496082	2
+Benzyl salicylate	Thiobencarb	0.002618086134726101	2
+Eucalyptol	Thiobencarb	0.00407046551906628	1
+Limonene	Thiobencarb	0.0025235353002728547	2
+Isomethyl-alpha-ionone	Thiobencarb	0.0015890768262119854	3
+delta-Iraldeine	Thiobencarb	0.001029057032908518	2
+Safrole	Thiobencarb	0.011368688779142929	1
+Cashmeran	Thiobencarb	0.011861997045967661	8
+Celestolide	Thiobencarb	0.0015541663077136302	3
+Phantolide	Thiobencarb	0.002079090099229754	4
+Propham	Thiobencarb	0.0006407433682759162	1
+Thiobencarb	Thiobencarb	0.9999999999999997	24
+Linuron	Thiobencarb	0.007657232554608608	6
+Metobromuron	Thiobencarb	0.03619277378204091	6
+Monolinuron	Thiobencarb	0.007902791893818631	6
+Pirimicarb	Thiobencarb	0.0008878221176441853	2
+Benalaxyl	Thiobencarb	0.0002867353790898464	1
+Benzoximate	Thiobencarb	0.005802177578551486	1
+Boscalid	Thiobencarb	0.005587212219473427	4
+Myclobutanil	Thiobencarb	0.02499027618480757	6
+Oxadixyl	Thiobencarb	0.04603320089457661	6
+Picoxystrobin	Thiobencarb	0.004667008435923405	2
+Terbumeton	Thiobencarb	0.004565861491745177	7
+Enilconazole	Thiobencarb	0.02838143341922324	7
+Bupirimate	Thiobencarb	0.0053280179295475735	6
+Buprofezin	Thiobencarb	0.07046990151033236	6
+Carboxin	Thiobencarb	0.0008018324386801216	1
+Ethofumesate	Thiobencarb	0.041373446740237185	6
+Fenamidone	Thiobencarb	0.001747548159513367	5
+Perylene	Isoprocarb	0.012488960236250022	1
+Phenanthrene	Isoprocarb	0.11963245191431938	2
+Anthracene	Isoprocarb	0.09949584135612875	2
+Acenaphthene	Isoprocarb	8.609325148524863e-05	1
+Fluoranthene	Isoprocarb	0.01439080959524547	1
+para-Terphenyl	Isoprocarb	0.08375937637965038	1
+Benzo[b]naphtho[2,1-d]thiophene	Isoprocarb	0.023448282901474875	3
+2,3-Benzofluorene	Isoprocarb	0.002448194491620848	1
+Benzofluoranthene	Isoprocarb	0.03581993193046165	1
+Benzo(k)fluoranthene	Isoprocarb	0.01668384629729298	1
+Dibenzanthracene	Isoprocarb	0.028587676600910845	2
+4-Methylbenzophenone	Isoprocarb	0.0002431872613026578	1
+2,4,6-Tribromophenol	Isoprocarb	0.0007536088454168457	1
+2,6-Dichloro-4-nitroaniline	Isoprocarb	0.02172702730312946	2
+1-Methylphenanthrene	Isoprocarb	0.01841129888070921	3
+Triclosan	Isoprocarb	0.038366885936451996	4
+Drometrizole	Isoprocarb	0.06361265630244999	5
+Enzacamene	Isoprocarb	0.0728002259017943	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Isoprocarb	0.038172457800110665	5
+Octrizole	Isoprocarb	0.15748578064908683	3
+1,2,7,9-Tetrachlorodibenzofuran	Isoprocarb	0.010668224740750992	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Isoprocarb	0.01662989491846959	3
+2,4,6-Trichlorobiphenyl	Isoprocarb	0.04459910548161299	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Isoprocarb	0.014646123610476645	3
+beta-Hexachlorocyclohexane	Isoprocarb	0.0006978362103397597	1
+Pentachlorobenzene	Isoprocarb	0.053403545846292914	4
+Hexachlorobenzene	Isoprocarb	0.011001037474665212	2
+2,4'-Dichlorodiphenyldichloroethylene	Isoprocarb	0.04371569947390398	4
+2,4'-Dichlorodiphenyldichloroethane	Isoprocarb	0.00018851079407627977	1
+2,4'-Dichlorodiphenyltrichloroethane	Isoprocarb	0.01705319394105965	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Isoprocarb	0.015073531487155269	2
+2,4,4'-Trichlorobiphenyl	Isoprocarb	0.0448185055317059	4
+2,2',4,5,5'-Pentachlorobiphenyl	Isoprocarb	0.03129117924400375	3
+2,3',4,4',5-Pentachlorobiphenyl	Isoprocarb	0.03528322290247131	3
+2,2',3,4,4',5'-Hexachlorobiphenyl	Isoprocarb	0.028853788487893585	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Isoprocarb	0.10604122756839224	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Isoprocarb	0.023377269888168975	3
+2,2',5,5'-Tetrachlorobiphenyl	Isoprocarb	0.03524584936001017	3
+2,3',4,6-Tetrachlorobiphenyl	Isoprocarb	0.04217049655135773	4
+2,3',5',6-Tetrachlorobiphenyl	Isoprocarb	0.03914406677688857	3
+2,2',3,4',5-Pentachlorobiphenyl	Isoprocarb	0.03157499427651214	3
+2,3,3',4,5-Pentachlorobiphenyl	Isoprocarb	0.035040869247972666	3
+3,3',4,5,5'-Pentachlorobiphenyl	Isoprocarb	0.03449030377628916	3
+2,3',4,4',5',6-Hexachlorobiphenyl	Isoprocarb	0.028856496833763075	3
+2,3,3',4,5,6-Hexachlorobiphenyl	Isoprocarb	0.03167328967368472	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Isoprocarb	0.028488459266357652	3
+2,3,3',4',5,6-Hexachlorobiphenyl	Isoprocarb	0.022287444835818924	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Isoprocarb	0.020238514940510065	3
+trans-Prallethrin	Isoprocarb	0.00019878922390569468	1
+cis-Resmethrin	Isoprocarb	0.0006089887598040269	1
+Fenpropathrin	Isoprocarb	0.0006695518443911461	1
+Deltamethrin	Isoprocarb	0.0009583247464189829	2
+Chlorpyrifos oxon	Isoprocarb	0.004644072106743668	1
+trans-Cypermethrin_isomer1	Isoprocarb	0.00013636353499094247	1
+cis-Cypermethrin_isomer2	Isoprocarb	0.0005944756553822271	1
+cis-Cyfluthrin_isomer2	Isoprocarb	0.0023080099833259924	1
+trans-Cyfluthrin_Isomer2	Isoprocarb	0.002455239429859913	2
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Isoprocarb	0.004127686574085871	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Isoprocarb	0.0014810394684623687	2
+Estragole	Isoprocarb	0.059022956262036325	8
+Benzyl benzoate	Isoprocarb	0.0007091132613572448	1
+Benzyl cinnamate	Isoprocarb	0.0036361969728325363	2
+Camphor	Isoprocarb	0.086501172806786	7
+Eucalyptol	Isoprocarb	0.02434080923296158	6
+Coumarin	Isoprocarb	0.004422717378034927	2
+Limonene	Isoprocarb	0.10435125181248102	7
+Isomethyl-alpha-ionone	Isoprocarb	0.13062584481443734	6
+delta-Iraldeine	Isoprocarb	0.006179771732548211	4
+Safrole	Isoprocarb	0.05381973390967904	9
+Cashmeran	Isoprocarb	0.057735853789417466	8
+Celestolide	Isoprocarb	0.06657223395299919	6
+Phantolide	Isoprocarb	0.015340968407862136	4
+Propham	Isoprocarb	0.055519692885148346	3
+Propoxur	Isoprocarb	0.004739893189506727	3
+Isoprocarb	Isoprocarb	0.9999999999999999	14
+Linuron	Isoprocarb	0.01156875489372876	4
+Metobromuron	Isoprocarb	0.016447384304225633	3
+Monolinuron	Isoprocarb	0.005964224475744719	3
+Pirimicarb	Isoprocarb	0.015086458279527194	1
+Benalaxyl	Isoprocarb	0.004992538610166923	1
+Boscalid	Isoprocarb	0.0024292533728764287	1
+Myclobutanil	Isoprocarb	0.04848462056726402	5
+Oxadixyl	Isoprocarb	7.849525238555396e-05	1
+Picoxystrobin	Isoprocarb	0.000242805121390597	1
+Terbumeton	Isoprocarb	0.060013855132069	7
+Enilconazole	Isoprocarb	0.0024708556209686316	1
+Acibenzolar-S-methyl	Isoprocarb	0.0025004537341434332	2
+Bupirimate	Isoprocarb	0.02497918124819649	2
+Buprofezin	Isoprocarb	0.0011562401860819814	2
+Ethofumesate	Isoprocarb	0.000849016367431184	1
+Fenamidone	Isoprocarb	0.044272293314883686	3
+Perylene	Linuron	0.010317618084000975	1
+Phenanthrene	Linuron	0.01008669582871677	5
+Anthracene	Linuron	0.02070053140643627	6
+Acenaphthene	Linuron	8.369136893103023e-05	1
+Fluoranthene	Linuron	0.025743491171773363	4
+Pyrene	Linuron	0.020506544251923407	4
+para-Terphenyl	Linuron	0.042371331866731754	1
+Benzo[b]naphtho[2,1-d]thiophene	Linuron	0.004252501389339706	3
+2,3-Benzofluorene	Linuron	0.0017579415949041455	3
+Benzofluoranthene	Linuron	0.019332594819788655	2
+Benzo(k)fluoranthene	Linuron	0.01596752237072134	2
+Indeno[1,2,3-cd]pyrene	Linuron	0.04233728793705003	7
+Dibenzanthracene	Linuron	0.03246871478787902	4
+Benzophenone	Linuron	0.021886692422782194	7
+4-Methylbenzophenone	Linuron	0.0098587377580896	3
+2,4,6-Tribromophenol	Linuron	0.0030145134913660016	4
+2,6-Dichloro-4-nitroaniline	Linuron	0.015688697116478374	19
+1-Methylphenanthrene	Linuron	0.00218881657837205	2
+Triclosan	Linuron	0.0589305229070079	24
+Drometrizole	Linuron	0.03690883046106556	12
+Enzacamene	Linuron	0.21456324448434813	50
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Linuron	0.00021742556087881725	1
+1,2,7,9-Tetrachlorodibenzofuran	Linuron	0.1627925237698808	13
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Linuron	0.02839761186139692	14
+2,4,6-Trichlorobiphenyl	Linuron	0.027154490951158645	18
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Linuron	0.024067575579163808	12
+Mirex	Linuron	0.004488696849470855	8
+beta-Hexachlorocyclohexane	Linuron	0.4044704911578546	32
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Linuron	0.013132746724895774	15
+Lindane	Linuron	0.019188917633993774	17
+delta-Hexachlorocyclohexane	Linuron	0.02015581955149134	17
+epsilon-Hexachlorocyclohexane	Linuron	0.014748543845768661	15
+Pentachlorobenzene	Linuron	0.06398630297857756	12
+Hexachlorobenzene	Linuron	0.034811348479296685	12
+2,4'-Dichlorodiphenyldichloroethylene	Linuron	0.011511876548123483	13
+2,4'-Dichlorodiphenyldichloroethane	Linuron	0.08171107310082915	21
+2,4'-Dichlorodiphenyltrichloroethane	Linuron	0.02518513298384009	18
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Linuron	0.24922961643077501	17
+2,4,4'-Trichlorobiphenyl	Linuron	0.03004317275338744	10
+2,2',4,5,5'-Pentachlorobiphenyl	Linuron	0.025338088600625096	15
+2,3',4,4',5-Pentachlorobiphenyl	Linuron	0.02667316725358254	11
+2,2',3,4,4',5'-Hexachlorobiphenyl	Linuron	0.02564622125543614	13
+2,2',4,4',5,5'-Hexachlorobiphenyl	Linuron	0.008922076603808959	16
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Linuron	0.028779674544305	12
+2,2',5,5'-Tetrachlorobiphenyl	Linuron	0.02842282944191421	18
+2,3',4,6-Tetrachlorobiphenyl	Linuron	0.03224080681903614	17
+2,3',5',6-Tetrachlorobiphenyl	Linuron	0.027313251250188752	13
+2,2',3,4',5-Pentachlorobiphenyl	Linuron	0.02618309823350622	16
+2,3,3',4,5-Pentachlorobiphenyl	Linuron	0.02944725655755576	9
+3,3',4,5,5'-Pentachlorobiphenyl	Linuron	0.028464144416020767	10
+2,3',4,4',5',6-Hexachlorobiphenyl	Linuron	0.026821348996836913	11
+2,3,3',4,5,6-Hexachlorobiphenyl	Linuron	0.030894265429550885	17
+2,3,3',4',5',6-Hexachlorobiphenyl	Linuron	0.031277411566755876	13
+2,3,3',4',5,6-Hexachlorobiphenyl	Linuron	0.02445141076628298	9
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Linuron	0.029899646220785284	12
+cis-Prallethrin	Linuron	0.20611862545431398	19
+trans-Prallethrin	Linuron	0.03557504466901974	18
+cis-Resmethrin	Linuron	0.005768712958645829	3
+trans-Resmethrin	Linuron	0.0037174825292786593	11
+cis-Tetramethrin	Linuron	0.26951751611744595	10
+trans-Tetramethrin	Linuron	0.248936802285926	3
+Bifenthrin	Linuron	0.040839790784562964	6
+Fenpropathrin	Linuron	0.025904242672084774	8
+cis-Phenothrin	Linuron	0.06671355289887124	9
+trans-Phenothrin	Linuron	0.061002227716305264	10
+cis-Cyphenothrin	Linuron	0.005894779652474159	3
+Flucythrinate_isomer2	Linuron	4.73872724487879e-05	1
+trans-Fenvalerate	Linuron	0.00017951925867344787	1
+Deltamethrin	Linuron	0.010013938181820756	11
+Chlorpyrifos oxon	Linuron	0.055048620907352346	30
+Transfluthrin	Linuron	0.04630044361999903	9
+cis-Permethrin	Linuron	0.0006017675605650905	3
+trans-Permethrin	Linuron	0.00025916682633223063	2
+cis-Allethrin	Linuron	0.05573590182859908	20
+trans-Allethrin	Linuron	0.07990049449695555	12
+cis-Cypermethrin_isomer1	Linuron	0.0014547898623853096	4
+trans-Cypermethrin_isomer1	Linuron	0.0045166283890998825	5
+cis-Cypermethrin_isomer2	Linuron	0.005942095064500172	9
+trans-Cypermethrin_isomer2	Linuron	0.010569726845117594	9
+cis-Cyfluthrin_isomer1	Linuron	0.016169438492579864	9
+trans-Cyfluthrin_isomer1	Linuron	0.010382820139861684	5
+cis-Cyfluthrin_isomer2	Linuron	0.009448765707633443	4
+trans-Cyfluthrin_Isomer2	Linuron	0.009641236628492419	7
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Linuron	0.08835573997383238	15
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Linuron	0.046706192017792594	17
+Estragole	Linuron	0.017925536945550394	8
+Benzyl benzoate	Linuron	0.081172800050816	8
+Benzyl cinnamate	Linuron	0.10510882437336186	19
+Benzyl salicylate	Linuron	0.033548264674501525	6
+Camphor	Linuron	0.07336538446123923	10
+Eucalyptol	Linuron	0.17699836766677965	13
+Coumarin	Linuron	0.01281145759743263	4
+Limonene	Linuron	0.04129307423916237	6
+Isomethyl-alpha-ionone	Linuron	0.09591527749656596	15
+delta-Iraldeine	Linuron	0.022069574460263232	9
+Safrole	Linuron	0.1188253677225583	14
+Cashmeran	Linuron	0.19256255215253187	28
+Celestolide	Linuron	0.07538370423659022	18
+Phantolide	Linuron	0.07920691502704903	19
+Iprovalicarb isomer 2	Linuron	0.020262797243814083	8
+Propham	Linuron	0.31274896975998434	8
+Propoxur	Linuron	0.014022791946475889	4
+Thiobencarb	Linuron	0.007657232554608608	6
+Isoprocarb	Linuron	0.01156875489372876	4
+Linuron	Linuron	1.0	126
+Metobromuron	Linuron	0.6193499679340118	37
+Monolinuron	Linuron	0.7666705483392919	32
+Pirimicarb	Linuron	0.028604268248833394	8
+Benalaxyl	Linuron	0.06208206210330023	10
+Benzoximate	Linuron	0.02124634795772395	11
+Boscalid	Linuron	0.013639259688898848	12
+Butafenacil	Linuron	0.006574361584404939	1
+Myclobutanil	Linuron	0.09478988038380835	30
+Oxadixyl	Linuron	0.11421815635116618	21
+Picoxystrobin	Linuron	0.007138918021013171	8
+Piperonyl butoxide	Linuron	0.012539647869591388	3
+Terbumeton	Linuron	0.03790832168544808	12
+Rotenone	Linuron	0.0030460069036164937	4
+Enilconazole	Linuron	0.3426511514359769	20
+Acibenzolar-S-methyl	Linuron	0.0013359603869192334	6
+Bupirimate	Linuron	0.2352467783639487	18
+Buprofezin	Linuron	0.05152306966785904	19
+Carboxin	Linuron	0.005072509722351495	9
+Ethofumesate	Linuron	0.1164944277710488	27
+Fenamidone	Linuron	0.04061042591948574	11
+Perylene	Metobromuron	0.007456310296289823	2
+Phenanthrene	Metobromuron	0.012059246124089654	2
+Anthracene	Metobromuron	0.025629565676368357	3
+Fluoranthene	Metobromuron	0.019749188040993945	4
+Pyrene	Metobromuron	0.018410088962934577	4
+para-Terphenyl	Metobromuron	0.020984181305198225	3
+Benzo[b]naphtho[2,1-d]thiophene	Metobromuron	0.005565357476633588	5
+Benzofluoranthene	Metobromuron	0.013567389571225438	2
+Benzo(k)fluoranthene	Metobromuron	0.01112608068685151	2
+Indeno[1,2,3-cd]pyrene	Metobromuron	0.02074453715226917	2
+Dibenzanthracene	Metobromuron	0.029385061735434596	3
+Benzophenone	Metobromuron	0.028341866817288522	5
+4-Methylbenzophenone	Metobromuron	0.01318363063567062	3
+2,4,6-Tribromophenol	Metobromuron	0.00343497390741371	3
+2,6-Dichloro-4-nitroaniline	Metobromuron	0.02286462409388302	8
+1-Methylphenanthrene	Metobromuron	7.622711136902015e-05	1
+Triclosan	Metobromuron	0.025125070914837	11
+Drometrizole	Metobromuron	0.02895252294883865	3
+Enzacamene	Metobromuron	0.17155253084847463	23
+Octrizole	Metobromuron	0.000102076939645865	1
+1,2,7,9-Tetrachlorodibenzofuran	Metobromuron	0.16557460257727052	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Metobromuron	0.004030421024839044	8
+2,4,6-Trichlorobiphenyl	Metobromuron	0.0018022139004969784	6
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Metobromuron	0.0031537071497631172	5
+Mirex	Metobromuron	0.0008065454157890009	4
+beta-Hexachlorocyclohexane	Metobromuron	0.42796926620458153	14
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Metobromuron	0.01374100729901456	8
+Lindane	Metobromuron	0.018687149897416017	9
+delta-Hexachlorocyclohexane	Metobromuron	0.018953564227267378	8
+epsilon-Hexachlorocyclohexane	Metobromuron	0.015991659635976888	9
+Pentachlorobenzene	Metobromuron	0.004663929852637134	5
+Hexachlorobenzene	Metobromuron	0.007090789483853524	6
+2,4'-Dichlorodiphenyldichloroethylene	Metobromuron	0.010140520675356382	5
+2,4'-Dichlorodiphenyldichloroethane	Metobromuron	0.029509793034788664	7
+2,4'-Dichlorodiphenyltrichloroethane	Metobromuron	0.004942836510410456	7
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Metobromuron	0.15072784309403164	3
+2,4,4'-Trichlorobiphenyl	Metobromuron	0.001887675653137606	4
+2,2',4,5,5'-Pentachlorobiphenyl	Metobromuron	0.003176234545645459	8
+2,3',4,4',5-Pentachlorobiphenyl	Metobromuron	0.0035826023315290436	5
+2,2',3,4,4',5'-Hexachlorobiphenyl	Metobromuron	0.004009685475384059	8
+2,2',4,4',5,5'-Hexachlorobiphenyl	Metobromuron	0.0011300410175280353	9
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Metobromuron	0.004928117013561577	9
+2,2',5,5'-Tetrachlorobiphenyl	Metobromuron	0.02251519817276072	8
+2,3',4,6-Tetrachlorobiphenyl	Metobromuron	0.026953594820054216	7
+2,3',5',6-Tetrachlorobiphenyl	Metobromuron	0.022827242709792906	5
+2,2',3,4',5-Pentachlorobiphenyl	Metobromuron	0.0033797844771960013	10
+2,3,3',4,5-Pentachlorobiphenyl	Metobromuron	0.003056908086860228	4
+3,3',4,5,5'-Pentachlorobiphenyl	Metobromuron	0.003360787856046029	5
+2,3',4,4',5',6-Hexachlorobiphenyl	Metobromuron	0.004318906836136513	7
+2,3,3',4,5,6-Hexachlorobiphenyl	Metobromuron	0.004608213127362392	7
+2,3,3',4',5',6-Hexachlorobiphenyl	Metobromuron	0.004305762294687494	6
+2,3,3',4',5,6-Hexachlorobiphenyl	Metobromuron	0.002571588153407742	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Metobromuron	0.0046086158962365025	6
+cis-Prallethrin	Metobromuron	0.015074991726170276	9
+trans-Prallethrin	Metobromuron	0.024779281420645814	11
+cis-Resmethrin	Metobromuron	0.004251016141452469	2
+trans-Resmethrin	Metobromuron	0.004317261931294845	6
+cis-Tetramethrin	Metobromuron	0.0075675652247256045	4
+Bifenthrin	Metobromuron	0.00805786020579944	5
+Fenpropathrin	Metobromuron	0.012100889258251571	3
+cis-Phenothrin	Metobromuron	0.0033373743854540456	7
+trans-Phenothrin	Metobromuron	0.003024272837396158	5
+Deltamethrin	Metobromuron	0.013755744055382055	7
+Chlorpyrifos oxon	Metobromuron	0.017035326005392013	13
+Tefluthrin	Metobromuron	0.0006903341955050081	1
+Transfluthrin	Metobromuron	0.0004206991830030622	2
+cis-Permethrin	Metobromuron	0.0003343381387406058	1
+trans-Permethrin	Metobromuron	0.0004141521444118018	1
+cis-Allethrin	Metobromuron	0.003919258939211482	8
+trans-Allethrin	Metobromuron	0.004772695470138595	7
+cis-Cypermethrin_isomer1	Metobromuron	0.0007363948094985867	3
+trans-Cypermethrin_isomer1	Metobromuron	0.0006999253634592499	3
+cis-Cypermethrin_isomer2	Metobromuron	0.005155640255449663	5
+trans-Cypermethrin_isomer2	Metobromuron	0.011515898016071729	4
+cis-Cyfluthrin_isomer1	Metobromuron	0.006419300358621929	5
+trans-Cyfluthrin_isomer1	Metobromuron	0.00010181826852271709	1
+cis-Cyfluthrin_isomer2	Metobromuron	0.014384271971332664	3
+trans-Cyfluthrin_Isomer2	Metobromuron	0.010632031996992088	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Metobromuron	0.05728050638525074	6
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Metobromuron	0.024773924964690643	9
+Estragole	Metobromuron	0.011701742060946402	6
+Benzyl benzoate	Metobromuron	0.0015721567883624765	4
+Benzyl cinnamate	Metobromuron	0.027890722016884202	6
+Benzyl salicylate	Metobromuron	0.0012843596878092055	1
+Camphor	Metobromuron	0.07484594524539298	9
+Eucalyptol	Metobromuron	0.18938849313357664	12
+Coumarin	Metobromuron	0.000881045232078138	2
+Limonene	Metobromuron	0.04425886296909089	4
+Isomethyl-alpha-ionone	Metobromuron	0.05811515039753967	12
+delta-Iraldeine	Metobromuron	0.0270941874456185	9
+Safrole	Metobromuron	0.15970719790948743	11
+Cashmeran	Metobromuron	0.15965203637335912	22
+Celestolide	Metobromuron	0.06800832937863181	16
+Phantolide	Metobromuron	0.08281724856940796	17
+Iprovalicarb isomer 2	Metobromuron	0.004421497098125223	4
+Propham	Metobromuron	0.5369579716390854	8
+Propoxur	Metobromuron	0.004522690537421012	1
+Thiobencarb	Metobromuron	0.03619277378204091	6
+Isoprocarb	Metobromuron	0.016447384304225633	3
+Linuron	Metobromuron	0.6193499679340118	37
+Metobromuron	Metobromuron	1.0	53
+Monolinuron	Metobromuron	0.7249600183515649	20
+Pirimicarb	Metobromuron	0.03755129142924364	8
+Benalaxyl	Metobromuron	0.02628127058527895	4
+Benzoximate	Metobromuron	0.005447459430871628	5
+Boscalid	Metobromuron	0.004486623084080125	7
+Butafenacil	Metobromuron	0.01625957481844332	1
+Myclobutanil	Metobromuron	0.0012386705068442104	3
+Oxadixyl	Metobromuron	0.03576289629944373	7
+Picoxystrobin	Metobromuron	0.0029775965222948297	4
+Terbumeton	Metobromuron	0.029678955704750355	11
+Rotenone	Metobromuron	0.0003303955065981577	4
+Enilconazole	Metobromuron	0.007293639258303489	6
+Acibenzolar-S-methyl	Metobromuron	0.00042776050842028554	4
+Bupirimate	Metobromuron	0.050710701439935356	5
+Buprofezin	Metobromuron	0.021168832217863164	9
+Carboxin	Metobromuron	0.0024276706943108114	3
+Ethofumesate	Metobromuron	0.013509973424897055	10
+Fenamidone	Metobromuron	0.052801064317870655	8
+Perylene	Monolinuron	0.015775168176517546	3
+Phenanthrene	Monolinuron	0.018633702411655677	3
+Anthracene	Monolinuron	0.03420478498976025	4
+Acenaphthene	Monolinuron	0.0002048239156450122	1
+Fluoranthene	Monolinuron	0.04384691351695491	4
+Pyrene	Monolinuron	0.035862541325707306	4
+para-Terphenyl	Monolinuron	0.06633514556784773	2
+Benzo[b]naphtho[2,1-d]thiophene	Monolinuron	0.001908384788913328	1
+2,3-Benzofluorene	Monolinuron	0.001502729562408394	3
+Benzofluoranthene	Monolinuron	0.029414258061731473	3
+Benzo(k)fluoranthene	Monolinuron	0.02339518395643066	3
+Indeno[1,2,3-cd]pyrene	Monolinuron	0.03790188864361993	2
+Dibenzanthracene	Monolinuron	0.05371039403279586	3
+Benzophenone	Monolinuron	0.021832026442691537	5
+4-Methylbenzophenone	Monolinuron	0.010580008009848983	3
+2,4,6-Tribromophenol	Monolinuron	0.001543096953656982	2
+2,6-Dichloro-4-nitroaniline	Monolinuron	0.015512166176950499	7
+1-Methylphenanthrene	Monolinuron	0.001041810100763989	3
+Triclosan	Monolinuron	0.03249603248231046	11
+Drometrizole	Monolinuron	0.0117486240344846	5
+Enzacamene	Monolinuron	0.17814970864995014	27
+1,2,7,9-Tetrachlorodibenzofuran	Monolinuron	0.13779618382341757	5
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Monolinuron	0.027660841679901838	2
+2,4,6-Trichlorobiphenyl	Monolinuron	0.007562544901679574	4
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Monolinuron	0.018825634961797913	3
+Mirex	Monolinuron	0.0011975009597364244	1
+beta-Hexachlorocyclohexane	Monolinuron	0.5172816435067169	20
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Monolinuron	0.013759072718268234	7
+Lindane	Monolinuron	0.018343836935627432	9
+delta-Hexachlorocyclohexane	Monolinuron	0.0184746461219171	8
+epsilon-Hexachlorocyclohexane	Monolinuron	0.014602093567624614	8
+Pentachlorobenzene	Monolinuron	0.02707131584421272	7
+Hexachlorobenzene	Monolinuron	0.014051083593867732	3
+2,4'-Dichlorodiphenyldichloroethylene	Monolinuron	0.014820274764330567	2
+2,4'-Dichlorodiphenyldichloroethane	Monolinuron	0.08096843634401947	11
+2,4'-Dichlorodiphenyltrichloroethane	Monolinuron	0.012337658514621052	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Monolinuron	0.199664823675561	5
+2,4,4'-Trichlorobiphenyl	Monolinuron	0.006857751302727663	2
+2,2',4,5,5'-Pentachlorobiphenyl	Monolinuron	0.020516351402520352	3
+2,3',4,4',5-Pentachlorobiphenyl	Monolinuron	0.020086614320366514	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Monolinuron	0.02479608576504312	4
+2,2',4,4',5,5'-Hexachlorobiphenyl	Monolinuron	0.0014770807946401826	5
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Monolinuron	0.02787377874606952	4
+2,2',5,5'-Tetrachlorobiphenyl	Monolinuron	0.013411921343990739	4
+2,3',4,6-Tetrachlorobiphenyl	Monolinuron	0.014040328275677446	4
+2,3',5',6-Tetrachlorobiphenyl	Monolinuron	0.014533311750232467	2
+2,2',3,4',5-Pentachlorobiphenyl	Monolinuron	0.019643898999420425	3
+2,3,3',4,5-Pentachlorobiphenyl	Monolinuron	0.021116511063135213	3
+3,3',4,5,5'-Pentachlorobiphenyl	Monolinuron	0.020837177564105525	2
+2,3',4,4',5',6-Hexachlorobiphenyl	Monolinuron	0.026243645246822322	4
+2,3,3',4,5,6-Hexachlorobiphenyl	Monolinuron	0.025796469064046073	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Monolinuron	0.02637001168024004	4
+2,3,3',4',5,6-Hexachlorobiphenyl	Monolinuron	0.02517421773392762	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Monolinuron	0.02986353741517431	3
+cis-Prallethrin	Monolinuron	0.0016705890153462064	2
+trans-Prallethrin	Monolinuron	0.014204905128439953	2
+cis-Resmethrin	Monolinuron	0.006675381988716861	2
+cis-Tetramethrin	Monolinuron	0.009432451240729929	4
+Fenpropathrin	Monolinuron	0.02007788331039619	5
+cis-Phenothrin	Monolinuron	0.0002691515664655817	1
+trans-Phenothrin	Monolinuron	0.0004302521582483246	2
+trans-Fenvalerate	Monolinuron	0.0005272180282351812	1
+Deltamethrin	Monolinuron	0.009810422644112467	6
+Chlorpyrifos oxon	Monolinuron	0.049283177272492276	17
+Transfluthrin	Monolinuron	0.0008079311628893203	1
+cis-Allethrin	Monolinuron	0.0004953177734291933	1
+trans-Allethrin	Monolinuron	0.00011236985236929313	1
+cis-Cypermethrin_isomer1	Monolinuron	0.0025399081072247794	3
+trans-Cypermethrin_isomer1	Monolinuron	0.001042900087916203	3
+cis-Cypermethrin_isomer2	Monolinuron	0.003712200887405521	4
+trans-Cypermethrin_isomer2	Monolinuron	0.013735694105927784	6
+cis-Cyfluthrin_isomer1	Monolinuron	0.007261793569238668	4
+cis-Cyfluthrin_isomer2	Monolinuron	0.007039130696818202	3
+trans-Cyfluthrin_Isomer2	Monolinuron	0.015199451421259842	6
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Monolinuron	0.07313484543776518	11
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Monolinuron	0.0363576374983543	13
+Estragole	Monolinuron	0.0033381013917487073	2
+Benzyl benzoate	Monolinuron	0.006730879468682073	3
+Benzyl cinnamate	Monolinuron	0.026145497420337296	7
+Benzyl salicylate	Monolinuron	0.019363576654487097	3
+Camphor	Monolinuron	0.03494961453834738	6
+Eucalyptol	Monolinuron	0.1543074888611477	8
+Coumarin	Monolinuron	0.0009306408109897881	1
+Limonene	Monolinuron	0.01409302157650144	3
+Isomethyl-alpha-ionone	Monolinuron	0.13803916586095968	13
+delta-Iraldeine	Monolinuron	0.024582666786458957	8
+Safrole	Monolinuron	0.06667573240637532	8
+Cashmeran	Monolinuron	0.22332375918419792	25
+Celestolide	Monolinuron	0.0926282698072325	16
+Phantolide	Monolinuron	0.09558797226093148	16
+Propham	Monolinuron	0.2634770162538483	8
+Propoxur	Monolinuron	0.002110658511031734	1
+Thiobencarb	Monolinuron	0.007902791893818631	6
+Isoprocarb	Monolinuron	0.005964224475744719	3
+Linuron	Monolinuron	0.7666705483392919	32
+Metobromuron	Monolinuron	0.7249600183515649	20
+Monolinuron	Monolinuron	1.0	49
+Pirimicarb	Monolinuron	0.03787882126232982	8
+Benalaxyl	Monolinuron	0.011911370881903489	5
+Boscalid	Monolinuron	0.005196217378431075	5
+Butafenacil	Monolinuron	0.022631493480589016	2
+Myclobutanil	Monolinuron	0.04673624859378705	11
+Oxadixyl	Monolinuron	0.10233511304834889	10
+Picoxystrobin	Monolinuron	0.0025174963496894403	3
+Terbumeton	Monolinuron	0.028521883972673405	14
+Rotenone	Monolinuron	0.00011512419350625265	1
+Enilconazole	Monolinuron	0.07635196737175576	8
+Acibenzolar-S-methyl	Monolinuron	0.0044533557839981875	6
+Bupirimate	Monolinuron	0.0984755286224409	9
+Buprofezin	Monolinuron	0.04405808356882292	8
+Carboxin	Monolinuron	0.0035846784505456394	4
+Ethofumesate	Monolinuron	0.03985367849716299	8
+Fenamidone	Monolinuron	0.03570076858640123	5
+Perylene	Pirimicarb	0.005765295246724256	1
+Fluoranthene	Pirimicarb	0.013861316399325375	3
+Pyrene	Pirimicarb	0.014483289299887037	3
+para-Terphenyl	Pirimicarb	0.010210863787264246	3
+Benzo[b]naphtho[2,1-d]thiophene	Pirimicarb	0.06801626017441399	3
+Benzofluoranthene	Pirimicarb	0.00768407773601373	1
+Benzo(k)fluoranthene	Pirimicarb	0.0045574295693358415	1
+Dibenzanthracene	Pirimicarb	0.006445798274068568	1
+Benzophenone	Pirimicarb	0.00020320825945838042	1
+4-Methylbenzophenone	Pirimicarb	0.003078902073190011	2
+2,6-Dichloro-4-nitroaniline	Pirimicarb	0.008645399658938355	2
+Triclosan	Pirimicarb	0.0050301528187423625	2
+Drometrizole	Pirimicarb	0.03422398201594821	2
+Enzacamene	Pirimicarb	0.06314741819852944	11
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Pirimicarb	0.01398580030683267	1
+Octrizole	Pirimicarb	0.11012292210120955	2
+2,4,6-Trichlorobiphenyl	Pirimicarb	0.022999000052650157	2
+beta-Hexachlorocyclohexane	Pirimicarb	0.0157238896495793	8
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Pirimicarb	0.03151376355050493	4
+Lindane	Pirimicarb	0.031348353490019444	4
+delta-Hexachlorocyclohexane	Pirimicarb	0.0302782984374705	4
+epsilon-Hexachlorocyclohexane	Pirimicarb	0.03202608005394522	4
+Pentachlorobenzene	Pirimicarb	0.016149668647465084	1
+2,4'-Dichlorodiphenyldichloroethylene	Pirimicarb	0.0013548840078011967	1
+2,4'-Dichlorodiphenyldichloroethane	Pirimicarb	0.01230225873971615	3
+2,4,4'-Trichlorobiphenyl	Pirimicarb	0.019977855920246722	2
+2,3',4,6-Tetrachlorobiphenyl	Pirimicarb	0.001241461819593499	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Pirimicarb	0.0009654194762753057	1
+trans-Prallethrin	Pirimicarb	0.017644649262157384	3
+cis-Resmethrin	Pirimicarb	0.009846931099877181	3
+cis-Tetramethrin	Pirimicarb	0.002291361263508933	4
+Fenpropathrin	Pirimicarb	0.005489313304412324	4
+cis-Cyphenothrin	Pirimicarb	0.007766235984838824	2
+Flucythrinate_isomer2	Pirimicarb	0.0015007656184141316	1
+Deltamethrin	Pirimicarb	0.002291105965288626	2
+Chlorpyrifos oxon	Pirimicarb	0.0032029926833771704	3
+Transfluthrin	Pirimicarb	0.0004141659971184457	1
+cis-Cypermethrin_isomer1	Pirimicarb	0.00011326367457524984	1
+cis-Cypermethrin_isomer2	Pirimicarb	0.00153031854275846	3
+trans-Cypermethrin_isomer2	Pirimicarb	0.016190566969562892	4
+cis-Cyfluthrin_isomer1	Pirimicarb	0.0006191237816246069	2
+cis-Cyfluthrin_isomer2	Pirimicarb	0.0037459159526316414	3
+trans-Cyfluthrin_Isomer2	Pirimicarb	0.004071313128892921	4
+Estragole	Pirimicarb	0.028565421918861463	3
+Benzyl benzoate	Pirimicarb	0.00458253827586321	1
+Benzyl cinnamate	Pirimicarb	0.008922914331430566	2
+Camphor	Pirimicarb	0.11374264739332976	4
+Eucalyptol	Pirimicarb	0.027570508816693935	4
+Coumarin	Pirimicarb	0.01124426499569187	1
+Limonene	Pirimicarb	0.011517472203246696	1
+Isomethyl-alpha-ionone	Pirimicarb	0.11351714026470461	10
+delta-Iraldeine	Pirimicarb	0.023894968604305514	6
+Safrole	Pirimicarb	0.008671189566536881	5
+Cashmeran	Pirimicarb	0.06125056214055917	13
+Celestolide	Pirimicarb	0.049816390938421266	10
+Phantolide	Pirimicarb	0.025335957533872633	11
+Propham	Pirimicarb	0.021061774583001684	2
+Thiobencarb	Pirimicarb	0.0008878221176441853	2
+Isoprocarb	Pirimicarb	0.015086458279527194	1
+Linuron	Pirimicarb	0.028604268248833394	8
+Metobromuron	Pirimicarb	0.03755129142924364	8
+Monolinuron	Pirimicarb	0.03787882126232982	8
+Pirimicarb	Pirimicarb	0.9999999999999998	18
+Benalaxyl	Pirimicarb	0.0002397945855258544	1
+Boscalid	Pirimicarb	0.0015262856315098124	1
+Butafenacil	Pirimicarb	0.004012067234873539	1
+Oxadixyl	Pirimicarb	0.024973939356522378	6
+Picoxystrobin	Pirimicarb	0.0007044079244473491	1
+Terbumeton	Pirimicarb	0.05687302807900165	10
+Rotenone	Pirimicarb	0.00023482926304827507	1
+Enilconazole	Pirimicarb	0.0015524240797304071	1
+Acibenzolar-S-methyl	Pirimicarb	0.00015157986094048714	1
+Bupirimate	Pirimicarb	0.01763576266075145	4
+Buprofezin	Pirimicarb	0.009412328169609475	6
+Carboxin	Pirimicarb	0.0011872192389577802	2
+Ethofumesate	Pirimicarb	0.0012060403391046337	3
+Fenamidone	Pirimicarb	0.09776996663893509	6
+Phenanthrene	Benalaxyl	0.007115971263981665	2
+Anthracene	Benalaxyl	0.0074967938234605045	2
+para-Terphenyl	Benalaxyl	0.001400184285482171	1
+Benzo[b]naphtho[2,1-d]thiophene	Benalaxyl	0.022152418613725227	3
+2,3-Benzofluorene	Benalaxyl	0.0012307452192194589	1
+Indeno[1,2,3-cd]pyrene	Benalaxyl	0.00281828068463243	1
+Benzophenone	Benalaxyl	7.88350181013205e-05	1
+4-Methylbenzophenone	Benalaxyl	0.03436731446866057	5
+2,6-Dichloro-4-nitroaniline	Benalaxyl	0.0027275292811651157	1
+Triclosan	Benalaxyl	0.002517368280237758	3
+Drometrizole	Benalaxyl	0.020226895623845446	5
+Enzacamene	Benalaxyl	0.09622504755636599	16
+Octrizole	Benalaxyl	0.000860364712220325	2
+1,2,7,9-Tetrachlorodibenzofuran	Benalaxyl	0.017385042866890847	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Benalaxyl	0.0006770770512204228	1
+2,4,6-Trichlorobiphenyl	Benalaxyl	0.0016193147597556225	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Benalaxyl	0.0002467267592021937	1
+beta-Hexachlorocyclohexane	Benalaxyl	0.01860892492806084	7
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benalaxyl	0.006068306836302125	8
+Lindane	Benalaxyl	0.006382304538757226	8
+delta-Hexachlorocyclohexane	Benalaxyl	0.006018216655174427	8
+epsilon-Hexachlorocyclohexane	Benalaxyl	0.008721344167854087	9
+Pentachlorobenzene	Benalaxyl	0.0014501108432495634	1
+Hexachlorobenzene	Benalaxyl	0.0009105051601250171	1
+2,4'-Dichlorodiphenyldichloroethylene	Benalaxyl	0.0010467369179248426	1
+2,4'-Dichlorodiphenyldichloroethane	Benalaxyl	0.0028592907684475864	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Benalaxyl	0.029730651023019788	2
+2,4,4'-Trichlorobiphenyl	Benalaxyl	0.0016012536860183643	1
+2,2',4,5,5'-Pentachlorobiphenyl	Benalaxyl	0.0018012430827600778	2
+2,3',4,4',5-Pentachlorobiphenyl	Benalaxyl	0.0032196806551611505	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benalaxyl	0.001841463147867013	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Benalaxyl	0.0008979617719859008	1
+2,2',5,5'-Tetrachlorobiphenyl	Benalaxyl	0.0017129146483228432	2
+2,3',4,6-Tetrachlorobiphenyl	Benalaxyl	0.0013758037282516028	2
+2,3',5',6-Tetrachlorobiphenyl	Benalaxyl	0.001279296066754329	2
+2,2',3,4',5-Pentachlorobiphenyl	Benalaxyl	0.00187131798906763	2
+3,3',4,5,5'-Pentachlorobiphenyl	Benalaxyl	0.0007255216601874955	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Benalaxyl	0.0005338041252609093	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Benalaxyl	0.0034940090981825777	2
+2,3,3',4',5',6-Hexachlorobiphenyl	Benalaxyl	0.00035978143677749963	1
+cis-Prallethrin	Benalaxyl	0.0005550138122744786	2
+trans-Prallethrin	Benalaxyl	0.018914018261736408	7
+cis-Resmethrin	Benalaxyl	0.004338878516638552	8
+cis-Tetramethrin	Benalaxyl	0.023864483144651186	5
+trans-Tetramethrin	Benalaxyl	0.021858803165012205	2
+Bifenthrin	Benalaxyl	0.06306003095968411	3
+Fenpropathrin	Benalaxyl	0.020797907472978355	9
+trans-Phenothrin	Benalaxyl	0.0007405360275394202	1
+cis-Cyphenothrin	Benalaxyl	0.026516861021745115	12
+cis-Fenvalerate	Benalaxyl	0.0035342381965097524	3
+trans-Fenvalerate	Benalaxyl	0.005929155149840509	5
+Deltamethrin	Benalaxyl	0.009467909343296024	8
+Tefluthrin	Benalaxyl	0.003734436018720288	6
+Transfluthrin	Benalaxyl	0.012578604487485058	3
+cis-Permethrin	Benalaxyl	0.0027916776509177644	3
+trans-Permethrin	Benalaxyl	0.0035267421994938856	3
+cis-Allethrin	Benalaxyl	0.0009212666154839001	3
+trans-Allethrin	Benalaxyl	0.007669392914252736	5
+cis-Cypermethrin_isomer1	Benalaxyl	0.0028418607496978753	4
+trans-Cypermethrin_isomer1	Benalaxyl	0.0014806017389449194	3
+cis-Cypermethrin_isomer2	Benalaxyl	0.008866247902750823	7
+trans-Cypermethrin_isomer2	Benalaxyl	0.004029347426486155	6
+cis-Cyfluthrin_isomer1	Benalaxyl	0.01699756059465073	3
+trans-Cyfluthrin_isomer1	Benalaxyl	0.022515201619533527	6
+cis-Cyfluthrin_isomer2	Benalaxyl	0.015625415939106678	12
+trans-Cyfluthrin_Isomer2	Benalaxyl	0.0029851373392987264	3
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benalaxyl	0.009671189100580535	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benalaxyl	0.004583193350796727	3
+Estragole	Benalaxyl	0.007853956177196432	3
+Benzyl benzoate	Benalaxyl	0.04788150373556232	4
+Benzyl cinnamate	Benalaxyl	0.027074675225030504	7
+Benzyl salicylate	Benalaxyl	0.003136895062755154	2
+Camphor	Benalaxyl	0.02118717974581474	2
+Eucalyptol	Benalaxyl	0.011778712583081741	2
+Limonene	Benalaxyl	0.01874905473700994	2
+Isomethyl-alpha-ionone	Benalaxyl	0.0021279666440754993	1
+delta-Iraldeine	Benalaxyl	0.0011718090427803854	4
+Safrole	Benalaxyl	0.04340101210801542	3
+Cashmeran	Benalaxyl	0.01212178946915655	8
+Celestolide	Benalaxyl	0.0072099893350873545	6
+Phantolide	Benalaxyl	0.009882111068225407	4
+Propham	Benalaxyl	0.029785103947420417	3
+Thiobencarb	Benalaxyl	0.0002867353790898464	1
+Isoprocarb	Benalaxyl	0.004992538610166923	1
+Linuron	Benalaxyl	0.06208206210330023	10
+Metobromuron	Benalaxyl	0.02628127058527895	4
+Monolinuron	Benalaxyl	0.011911370881903489	5
+Pirimicarb	Benalaxyl	0.0002397945855258544	1
+Benalaxyl	Benalaxyl	1.0	32
+Benzoximate	Benalaxyl	0.00526041350674481	3
+Boscalid	Benalaxyl	0.010860013807069687	4
+Myclobutanil	Benalaxyl	0.024884068771567815	9
+Oxadixyl	Benalaxyl	0.012709571377942075	8
+Picoxystrobin	Benalaxyl	0.046798960965175385	12
+Piperonyl butoxide	Benalaxyl	0.12277972322277153	9
+Terbumeton	Benalaxyl	0.0009584015898713639	3
+Rotenone	Benalaxyl	0.00044611660777967504	1
+Enilconazole	Benalaxyl	0.10670045780240522	7
+Acibenzolar-S-methyl	Benalaxyl	0.0004238918588736443	1
+Bupirimate	Benalaxyl	0.08019477778972495	15
+Buprofezin	Benalaxyl	0.010270629545162361	10
+Carboxin	Benalaxyl	0.012639834188143148	4
+Ethofumesate	Benalaxyl	0.11935916738712983	12
+Fenamidone	Benalaxyl	0.04001833146441783	15
+Benzo[b]naphtho[2,1-d]thiophene	Benzoximate	0.0013327015549893992	1
+Dibenzanthracene	Benzoximate	0.003007844067592539	1
+Triclosan	Benzoximate	0.013871445089488586	5
+Drometrizole	Benzoximate	0.008662831766228314	3
+Enzacamene	Benzoximate	0.008546594936683046	4
+1,2,7,9-Tetrachlorodibenzofuran	Benzoximate	0.0030592019438880663	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Benzoximate	0.001848676723160002	3
+2,4,6-Trichlorobiphenyl	Benzoximate	0.07094855159516404	5
+beta-Hexachlorocyclohexane	Benzoximate	0.016317561370300878	12
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Benzoximate	0.005890634214785531	8
+Lindane	Benzoximate	0.0067591183162215174	7
+delta-Hexachlorocyclohexane	Benzoximate	0.0059650474902470775	6
+epsilon-Hexachlorocyclohexane	Benzoximate	0.006771664210380946	7
+2,4'-Dichlorodiphenyldichloroethylene	Benzoximate	0.0160368083876215	9
+2,4'-Dichlorodiphenyldichloroethane	Benzoximate	0.000705535034193587	3
+2,4'-Dichlorodiphenyltrichloroethane	Benzoximate	0.000626611432481046	3
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Benzoximate	0.009286815402292542	3
+2,4,4'-Trichlorobiphenyl	Benzoximate	0.06071398423224621	3
+2,2',4,5,5'-Pentachlorobiphenyl	Benzoximate	0.006118909631085401	5
+2,3',4,4',5-Pentachlorobiphenyl	Benzoximate	0.007721702432947349	4
+2,2',3,4,4',5'-Hexachlorobiphenyl	Benzoximate	0.00045989782231789706	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Benzoximate	0.00027683606708356736	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Benzoximate	0.0015111663311204334	2
+2,2',5,5'-Tetrachlorobiphenyl	Benzoximate	0.008610557703666215	8
+2,3',4,6-Tetrachlorobiphenyl	Benzoximate	0.01108356448697125	6
+2,3',5',6-Tetrachlorobiphenyl	Benzoximate	0.005131009018763247	4
+2,2',3,4',5-Pentachlorobiphenyl	Benzoximate	0.005709189030118837	9
+2,3,3',4,5-Pentachlorobiphenyl	Benzoximate	0.0017234207749020276	3
+3,3',4,5,5'-Pentachlorobiphenyl	Benzoximate	0.006819468348648617	4
+2,3',4,4',5',6-Hexachlorobiphenyl	Benzoximate	0.00026890739538112056	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Benzoximate	0.0012328519978618228	6
+2,3,3',4',5',6-Hexachlorobiphenyl	Benzoximate	0.000985745768790445	5
+2,3,3',4',5,6-Hexachlorobiphenyl	Benzoximate	0.0005853111415666565	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Benzoximate	0.0012422634679599299	2
+cis-Prallethrin	Benzoximate	0.009629000344144953	4
+trans-Prallethrin	Benzoximate	0.0825283934910909	18
+trans-Resmethrin	Benzoximate	0.0009623968644113033	3
+cis-Tetramethrin	Benzoximate	0.020804372696754416	6
+trans-Tetramethrin	Benzoximate	0.01900705429550748	7
+Bifenthrin	Benzoximate	0.030475240898806398	8
+cis-Phenothrin	Benzoximate	0.005946421680212224	9
+trans-Phenothrin	Benzoximate	0.005925039921300944	11
+Deltamethrin	Benzoximate	0.006255003890685787	6
+Chlorpyrifos oxon	Benzoximate	0.010651614574046574	5
+lambda-Cyhalothrin	Benzoximate	0.010623947333627712	2
+Tefluthrin	Benzoximate	0.0002165030836590117	1
+Transfluthrin	Benzoximate	0.0322060175440023	6
+cis-Permethrin	Benzoximate	0.0018683000753154848	3
+trans-Permethrin	Benzoximate	0.001981534333270139	3
+cis-Allethrin	Benzoximate	0.06522505921409599	13
+trans-Allethrin	Benzoximate	0.003911574680003258	9
+cis-Cypermethrin_isomer1	Benzoximate	0.0016673811545776832	6
+trans-Cypermethrin_isomer1	Benzoximate	0.006386466914743852	5
+cis-Cypermethrin_isomer2	Benzoximate	0.00423412684946186	5
+trans-Cypermethrin_isomer2	Benzoximate	0.04722086684272756	15
+cis-Cyfluthrin_isomer1	Benzoximate	0.015097848372574928	10
+trans-Cyfluthrin_isomer1	Benzoximate	0.020443429901188647	9
+cis-Cyfluthrin_isomer2	Benzoximate	0.01321130021882756	5
+trans-Cyfluthrin_Isomer2	Benzoximate	0.03712867401059896	8
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Benzoximate	0.006984621345711361	4
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Benzoximate	0.0039830029746825805	2
+Benzyl cinnamate	Benzoximate	0.09021353451917846	7
+Phantolide	Benzoximate	0.000994855137074681	1
+Iprovalicarb isomer 2	Benzoximate	0.010591744237084892	8
+Thiobencarb	Benzoximate	0.005802177578551486	1
+Linuron	Benzoximate	0.02124634795772395	11
+Metobromuron	Benzoximate	0.005447459430871628	5
+Benalaxyl	Benzoximate	0.00526041350674481	3
+Benzoximate	Benzoximate	1.0	35
+Boscalid	Benzoximate	0.046071388639431256	8
+Myclobutanil	Benzoximate	0.03605520404533714	8
+Oxadixyl	Benzoximate	0.7395950593898715	14
+Picoxystrobin	Benzoximate	0.0006584963497945016	2
+Rotenone	Benzoximate	0.04813018028447851	9
+Enilconazole	Benzoximate	0.00854608065995736	6
+Bupirimate	Benzoximate	0.013161125771438948	3
+Buprofezin	Benzoximate	0.005724512691352124	6
+Carboxin	Benzoximate	0.008372547562059214	4
+Ethofumesate	Benzoximate	0.0019639190156446325	4
+Fenamidone	Benzoximate	0.0014714555648693989	4
+Perylene	Boscalid	0.00321731217654157	2
+para-Terphenyl	Boscalid	0.006479345910657672	2
+Benzo[b]naphtho[2,1-d]thiophene	Boscalid	0.0067118760322313785	3
+Benzofluoranthene	Boscalid	0.007073494471099673	2
+Benzo(k)fluoranthene	Boscalid	0.004865752369934937	2
+Indeno[1,2,3-cd]pyrene	Boscalid	0.02644016329777656	4
+Dibenzanthracene	Boscalid	0.017556713889013604	3
+Benzophenone	Boscalid	0.000761287118673183	2
+4-Methylbenzophenone	Boscalid	0.008394110491725145	1
+2,4,6-Tribromophenol	Boscalid	0.0006277168551256998	1
+2,6-Dichloro-4-nitroaniline	Boscalid	0.00389291351811689	2
+Triclosan	Boscalid	0.16942009406996802	10
+Drometrizole	Boscalid	0.006347655923617255	2
+Enzacamene	Boscalid	0.013726519010270081	6
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Boscalid	0.021704989487397273	5
+1,2,7,9-Tetrachlorodibenzofuran	Boscalid	0.006258150565093489	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Boscalid	0.028161523044464024	4
+2,4,6-Trichlorobiphenyl	Boscalid	0.018668620318933942	5
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Boscalid	0.007389608811648863	3
+Mirex	Boscalid	0.0003155264898951811	1
+beta-Hexachlorocyclohexane	Boscalid	0.003728764863261144	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Boscalid	0.0012492813608944605	5
+Lindane	Boscalid	0.001672948026586969	5
+delta-Hexachlorocyclohexane	Boscalid	0.0005790789108366001	3
+epsilon-Hexachlorocyclohexane	Boscalid	0.006185086567249116	7
+Pentachlorobenzene	Boscalid	0.052069171538724396	5
+Hexachlorobenzene	Boscalid	0.07558367956100656	7
+2,4'-Dichlorodiphenyldichloroethylene	Boscalid	0.009529471522585408	8
+2,4'-Dichlorodiphenyldichloroethane	Boscalid	0.02711258349312493	8
+2,4'-Dichlorodiphenyltrichloroethane	Boscalid	0.0027294319579167815	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Boscalid	0.029854441726565335	2
+2,4,4'-Trichlorobiphenyl	Boscalid	0.007302300895033556	4
+2,2',4,5,5'-Pentachlorobiphenyl	Boscalid	0.032441164938633395	6
+2,3',4,4',5-Pentachlorobiphenyl	Boscalid	0.0016785034342207906	3
+2,2',3,4,4',5'-Hexachlorobiphenyl	Boscalid	0.021294738556547507	6
+2,2',4,4',5,5'-Hexachlorobiphenyl	Boscalid	0.0027705954199799495	7
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Boscalid	0.01977478686567503	5
+2,2',5,5'-Tetrachlorobiphenyl	Boscalid	0.04973993620269476	7
+2,3',4,6-Tetrachlorobiphenyl	Boscalid	0.020483912370552228	8
+2,3',5',6-Tetrachlorobiphenyl	Boscalid	0.020032172709812453	5
+2,2',3,4',5-Pentachlorobiphenyl	Boscalid	0.04240191361955959	9
+2,3,3',4,5-Pentachlorobiphenyl	Boscalid	0.005098235125700376	6
+3,3',4,5,5'-Pentachlorobiphenyl	Boscalid	0.0012081485664747961	3
+2,3',4,4',5',6-Hexachlorobiphenyl	Boscalid	0.009416992966699855	6
+2,3,3',4,5,6-Hexachlorobiphenyl	Boscalid	0.00673683182839067	8
+2,3,3',4',5',6-Hexachlorobiphenyl	Boscalid	0.00901003576546339	7
+2,3,3',4',5,6-Hexachlorobiphenyl	Boscalid	0.00127970275727569	4
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Boscalid	0.0064980387651689215	5
+cis-Prallethrin	Boscalid	0.0008968183313549648	4
+trans-Prallethrin	Boscalid	0.08155552167578792	8
+cis-Resmethrin	Boscalid	0.009450725784639307	6
+trans-Resmethrin	Boscalid	0.006823020404139998	5
+cis-Tetramethrin	Boscalid	0.0029890245234380276	7
+trans-Tetramethrin	Boscalid	0.011722421778214583	5
+Bifenthrin	Boscalid	0.08001335481254711	8
+Fenpropathrin	Boscalid	0.007307620201949657	5
+cis-Phenothrin	Boscalid	0.01670756339399865	9
+trans-Phenothrin	Boscalid	0.017128783201031974	8
+cis-Cyphenothrin	Boscalid	0.0013913572512660318	1
+cis-Fenvalerate	Boscalid	0.0038135491774937006	3
+trans-Fenvalerate	Boscalid	0.005816920476173457	4
+Deltamethrin	Boscalid	0.016337846071632148	3
+Chlorpyrifos oxon	Boscalid	0.02420509319982581	16
+lambda-Cyhalothrin	Boscalid	0.0010983227355045692	1
+Tefluthrin	Boscalid	0.00022425260060616122	2
+Transfluthrin	Boscalid	0.11097198524493683	6
+cis-Permethrin	Boscalid	0.018343416203481365	4
+trans-Permethrin	Boscalid	0.021744727966444336	6
+cis-Allethrin	Boscalid	0.020707549264291976	8
+trans-Allethrin	Boscalid	0.009001792969589981	5
+cis-Cypermethrin_isomer1	Boscalid	0.0034198429411842557	4
+trans-Cypermethrin_isomer1	Boscalid	0.011055915386458587	7
+cis-Cypermethrin_isomer2	Boscalid	0.0039322936139267175	5
+trans-Cypermethrin_isomer2	Boscalid	0.0333430724566926	8
+cis-Cyfluthrin_isomer1	Boscalid	0.28053466643595654	10
+trans-Cyfluthrin_isomer1	Boscalid	0.35915346440146323	13
+cis-Cyfluthrin_isomer2	Boscalid	0.03552423579377475	7
+trans-Cyfluthrin_Isomer2	Boscalid	0.10624362004600992	8
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Boscalid	0.014814933772277683	5
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Boscalid	0.0077230463940802675	5
+Estragole	Boscalid	0.014587021318553668	3
+Benzyl benzoate	Boscalid	0.0015535765663039801	1
+Benzyl cinnamate	Boscalid	0.002314378899068057	3
+Benzyl salicylate	Boscalid	0.01330498810299286	3
+Camphor	Boscalid	0.0005985128473057187	1
+Eucalyptol	Boscalid	0.011019689271253644	3
+Limonene	Boscalid	0.003564059696348536	3
+Isomethyl-alpha-ionone	Boscalid	0.0013316619253776194	1
+delta-Iraldeine	Boscalid	0.0025539183560305398	2
+Safrole	Boscalid	0.0011666309044032974	1
+Cashmeran	Boscalid	0.01626432138041687	4
+Celestolide	Boscalid	0.015799567808816483	2
+Phantolide	Boscalid	0.016374521066695118	1
+Iprovalicarb isomer 2	Boscalid	0.025990654834343332	6
+Thiobencarb	Boscalid	0.005587212219473427	4
+Isoprocarb	Boscalid	0.0024292533728764287	1
+Linuron	Boscalid	0.013639259688898848	12
+Metobromuron	Boscalid	0.004486623084080125	7
+Monolinuron	Boscalid	0.005196217378431075	5
+Pirimicarb	Boscalid	0.0015262856315098124	1
+Benalaxyl	Boscalid	0.010860013807069687	4
+Benzoximate	Boscalid	0.046071388639431256	8
+Boscalid	Boscalid	0.9999999999999994	41
+Butafenacil	Boscalid	0.009987235961459576	2
+Myclobutanil	Boscalid	0.013318966318796985	7
+Oxadixyl	Boscalid	0.01776292213595945	6
+Picoxystrobin	Boscalid	0.002405172142296382	4
+Terbumeton	Boscalid	0.012834637447319728	4
+Rotenone	Boscalid	0.7591952673792465	6
+Enilconazole	Boscalid	0.006477733769105821	5
+Acibenzolar-S-methyl	Boscalid	0.0006559498125107062	1
+Bupirimate	Boscalid	0.007343546411244261	6
+Buprofezin	Boscalid	0.16077339897947077	7
+Carboxin	Boscalid	0.004609653039224778	1
+Ethofumesate	Boscalid	0.0013748628337669718	5
+Fenamidone	Boscalid	0.0004504195432699507	4
+Perylene	Butafenacil	0.002533257463670457	1
+para-Terphenyl	Butafenacil	0.006247740616908604	1
+Benzo[b]naphtho[2,1-d]thiophene	Butafenacil	0.03725219241346146	1
+Benzofluoranthene	Butafenacil	0.006748587422060225	1
+Benzo(k)fluoranthene	Butafenacil	0.003842981348972544	1
+Indeno[1,2,3-cd]pyrene	Butafenacil	0.0056199970047521594	1
+Dibenzanthracene	Butafenacil	0.06489132663333422	2
+Triclosan	Butafenacil	0.05659431075174911	2
+Enzacamene	Butafenacil	0.0013760815030575198	1
+Octrizole	Butafenacil	0.00892632886117316	1
+beta-Hexachlorocyclohexane	Butafenacil	0.009300396546751709	2
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Butafenacil	0.0034447490015295013	2
+Lindane	Butafenacil	0.004939428525712676	2
+delta-Hexachlorocyclohexane	Butafenacil	0.0031259640778275276	2
+epsilon-Hexachlorocyclohexane	Butafenacil	0.0036277227678194065	2
+Fenpropathrin	Butafenacil	0.06807596657798429	4
+cis-Cyphenothrin	Butafenacil	0.19434102920883606	3
+Flucythrinate_isomer1	Butafenacil	0.24346807772853415	3
+Flucythrinate_isomer2	Butafenacil	0.26532744957046417	3
+cis-Fenvalerate	Butafenacil	0.2499134668286549	4
+trans-Fenvalerate	Butafenacil	0.2740635704254977	5
+Deltamethrin	Butafenacil	0.02388523473476229	6
+Chlorpyrifos oxon	Butafenacil	0.0014028898238185345	1
+lambda-Cyhalothrin	Butafenacil	0.0029481799847099815	1
+Tefluthrin	Butafenacil	0.003248673231597303	1
+trans-Cypermethrin_isomer1	Butafenacil	0.0009799196545176617	3
+cis-Cypermethrin_isomer2	Butafenacil	0.006698464113495687	1
+cis-Cyfluthrin_isomer1	Butafenacil	0.006819958219577352	2
+trans-Cyfluthrin_isomer1	Butafenacil	0.005978635635842923	2
+cis-Cyfluthrin_isomer2	Butafenacil	0.007504582203693869	5
+trans-Cyfluthrin_Isomer2	Butafenacil	0.002965232890159789	3
+Benzyl cinnamate	Butafenacil	0.017711560198769367	1
+Linuron	Butafenacil	0.006574361584404939	1
+Metobromuron	Butafenacil	0.01625957481844332	1
+Monolinuron	Butafenacil	0.022631493480589016	2
+Pirimicarb	Butafenacil	0.004012067234873539	1
+Boscalid	Butafenacil	0.009987235961459576	2
+Butafenacil	Butafenacil	1.0	12
+Oxadixyl	Butafenacil	0.008028602192810905	1
+Picoxystrobin	Butafenacil	0.0014206382356036149	3
+Terbumeton	Butafenacil	0.024393228079247323	4
+Rotenone	Butafenacil	0.0012446098611169616	2
+Carboxin	Butafenacil	0.01926867908587934	2
+Ethofumesate	Butafenacil	0.0317854774013463	1
+Perylene	Myclobutanil	0.0015717545649436182	1
+Phenanthrene	Myclobutanil	0.0016022159986141514	2
+Anthracene	Myclobutanil	0.001050009674826782	1
+Acenaphthene	Myclobutanil	0.00037335851785033457	2
+para-Terphenyl	Myclobutanil	0.007386151805771959	2
+Benzo[b]naphtho[2,1-d]thiophene	Myclobutanil	0.004711424540694093	3
+2,3-Benzofluorene	Myclobutanil	0.01333878895250785	3
+Benzofluoranthene	Myclobutanil	0.0028783795744145215	1
+Benzo(k)fluoranthene	Myclobutanil	0.002371305280621388	1
+Indeno[1,2,3-cd]pyrene	Myclobutanil	0.08129516973473505	4
+Dibenzanthracene	Myclobutanil	0.009366116704298485	4
+Benzophenone	Myclobutanil	0.006500612589461042	5
+4-Methylbenzophenone	Myclobutanil	0.01363436973167736	6
+2,4,6-Tribromophenol	Myclobutanil	0.0018187639829627521	1
+2,6-Dichloro-4-nitroaniline	Myclobutanil	0.09449641128887559	8
+1-Methylphenanthrene	Myclobutanil	0.0012353728502870435	4
+Triclosan	Myclobutanil	0.01313117444690353	7
+Drometrizole	Myclobutanil	0.03568662039977754	10
+Enzacamene	Myclobutanil	0.20538469664160885	47
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Myclobutanil	0.005991591231533233	5
+Octrizole	Myclobutanil	0.0015252546923490069	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Myclobutanil	0.005119177941808639	3
+2,4,6-Trichlorobiphenyl	Myclobutanil	0.013277441337149476	10
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Myclobutanil	0.00472291171990982	3
+beta-Hexachlorocyclohexane	Myclobutanil	0.07025604508143335	28
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Myclobutanil	0.045933985022029354	24
+Lindane	Myclobutanil	0.05228737935630691	26
+delta-Hexachlorocyclohexane	Myclobutanil	0.04995275427513287	23
+epsilon-Hexachlorocyclohexane	Myclobutanil	0.0543201889492157	23
+Pentachlorobenzene	Myclobutanil	0.009825012524736167	3
+Hexachlorobenzene	Myclobutanil	0.0024229756631842427	1
+2,4'-Dichlorodiphenyldichloroethylene	Myclobutanil	0.008014205537949615	5
+2,4'-Dichlorodiphenyldichloroethane	Myclobutanil	0.17581641893029246	14
+2,4'-Dichlorodiphenyltrichloroethane	Myclobutanil	0.0007383518716050359	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Myclobutanil	0.0033085439719520806	1
+2,4,4'-Trichlorobiphenyl	Myclobutanil	0.009066738915769862	7
+2,2',4,5,5'-Pentachlorobiphenyl	Myclobutanil	0.007511853303689218	4
+2,3',4,4',5-Pentachlorobiphenyl	Myclobutanil	0.009057391511289111	4
+2,2',3,4,4',5'-Hexachlorobiphenyl	Myclobutanil	0.00804477260666153	4
+2,2',4,4',5,5'-Hexachlorobiphenyl	Myclobutanil	0.031222762842416714	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Myclobutanil	0.007315438328449783	3
+2,2',5,5'-Tetrachlorobiphenyl	Myclobutanil	0.007494822436846223	5
+2,3',4,6-Tetrachlorobiphenyl	Myclobutanil	0.007599120501794586	3
+2,3',5',6-Tetrachlorobiphenyl	Myclobutanil	0.007925809276885284	4
+2,2',3,4',5-Pentachlorobiphenyl	Myclobutanil	0.007555551655475711	4
+2,3,3',4,5-Pentachlorobiphenyl	Myclobutanil	0.008815847185326965	3
+3,3',4,5,5'-Pentachlorobiphenyl	Myclobutanil	0.008913324451007542	3
+2,3',4,4',5',6-Hexachlorobiphenyl	Myclobutanil	0.00837366836015235	3
+2,3,3',4,5,6-Hexachlorobiphenyl	Myclobutanil	0.009072894910546189	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Myclobutanil	0.00832116740070797	3
+2,3,3',4',5,6-Hexachlorobiphenyl	Myclobutanil	0.005681012681537781	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Myclobutanil	0.007028641831974191	3
+cis-Prallethrin	Myclobutanil	0.0022579591872726778	6
+trans-Prallethrin	Myclobutanil	0.010006326746326679	15
+cis-Resmethrin	Myclobutanil	0.002139789802152238	9
+trans-Resmethrin	Myclobutanil	0.00012768960291600575	1
+cis-Tetramethrin	Myclobutanil	0.0037682576444781255	3
+trans-Tetramethrin	Myclobutanil	0.0005308654039047354	1
+Bifenthrin	Myclobutanil	0.009432268701458173	5
+Fenpropathrin	Myclobutanil	0.015740898019041237	10
+trans-Phenothrin	Myclobutanil	0.00010705446715014444	1
+cis-Cyphenothrin	Myclobutanil	0.004975388470488123	7
+Flucythrinate_isomer2	Myclobutanil	0.00011232026097046154	1
+cis-Fenvalerate	Myclobutanil	0.0013995924047393894	4
+trans-Fenvalerate	Myclobutanil	0.011462413454438838	5
+Deltamethrin	Myclobutanil	0.0063816659200735485	9
+Chlorpyrifos oxon	Myclobutanil	0.23681987237782184	21
+lambda-Cyhalothrin	Myclobutanil	0.0004914029172050592	1
+Tefluthrin	Myclobutanil	0.08304184131521132	4
+Transfluthrin	Myclobutanil	0.021731949154406873	12
+cis-Permethrin	Myclobutanil	0.002730513894031532	3
+trans-Permethrin	Myclobutanil	0.003524004426607532	2
+trans-Allethrin	Myclobutanil	0.005368216565917811	8
+cis-Cypermethrin_isomer1	Myclobutanil	0.004208390810725811	5
+trans-Cypermethrin_isomer1	Myclobutanil	0.01082516786502185	6
+cis-Cypermethrin_isomer2	Myclobutanil	0.008675212676395096	6
+trans-Cypermethrin_isomer2	Myclobutanil	0.004779369055553855	10
+cis-Cyfluthrin_isomer1	Myclobutanil	0.005422887109621234	5
+trans-Cyfluthrin_isomer1	Myclobutanil	0.006142110109969807	8
+cis-Cyfluthrin_isomer2	Myclobutanil	0.005169226012402356	5
+trans-Cyfluthrin_Isomer2	Myclobutanil	0.007080838423572243	10
+Estragole	Myclobutanil	0.030841359783548555	5
+Benzyl benzoate	Myclobutanil	0.20317998923941138	9
+Benzyl cinnamate	Myclobutanil	0.17125748408091868	17
+Benzyl salicylate	Myclobutanil	0.09418240873849489	6
+Camphor	Myclobutanil	0.026989255139840403	4
+Eucalyptol	Myclobutanil	0.03691861028286213	3
+Limonene	Myclobutanil	0.09786415464002726	3
+Isomethyl-alpha-ionone	Myclobutanil	0.004360643454039125	5
+delta-Iraldeine	Myclobutanil	0.007503840466078456	8
+Safrole	Myclobutanil	0.0030228172309239285	2
+Cashmeran	Myclobutanil	0.07338669138721796	12
+Celestolide	Myclobutanil	0.006816458499313545	6
+Phantolide	Myclobutanil	0.000660478288644686	2
+Propham	Myclobutanil	0.01141438375576847	2
+Thiobencarb	Myclobutanil	0.02499027618480757	6
+Isoprocarb	Myclobutanil	0.04848462056726402	5
+Linuron	Myclobutanil	0.09478988038380835	30
+Metobromuron	Myclobutanil	0.0012386705068442104	3
+Monolinuron	Myclobutanil	0.04673624859378705	11
+Benalaxyl	Myclobutanil	0.024884068771567815	9
+Benzoximate	Myclobutanil	0.03605520404533714	8
+Boscalid	Myclobutanil	0.013318966318796985	7
+Myclobutanil	Myclobutanil	1.0	69
+Oxadixyl	Myclobutanil	0.08259660293923002	30
+Picoxystrobin	Myclobutanil	0.030833423044135683	6
+Piperonyl butoxide	Myclobutanil	0.05951744220115491	13
+Terbumeton	Myclobutanil	0.0073027021723564385	7
+Rotenone	Myclobutanil	0.0007462983918969561	3
+Enilconazole	Myclobutanil	0.07726756552900872	23
+Acibenzolar-S-methyl	Myclobutanil	0.02941092953203582	9
+Bupirimate	Myclobutanil	0.2102072941771961	22
+Buprofezin	Myclobutanil	0.050248212191555675	23
+Carboxin	Myclobutanil	0.006786611550508951	5
+Ethofumesate	Myclobutanil	0.1558977110222132	19
+Fenamidone	Myclobutanil	0.11173292584219889	10
+Acenaphthene	Oxadixyl	0.0009987059590504147	2
+Fluoranthene	Oxadixyl	0.025791628242785018	2
+Pyrene	Oxadixyl	0.020042771621261418	2
+para-Terphenyl	Oxadixyl	0.03407338442294108	2
+Benzo[b]naphtho[2,1-d]thiophene	Oxadixyl	0.061143252195432846	6
+Dibenzanthracene	Oxadixyl	0.0006112163321522216	1
+Benzophenone	Oxadixyl	0.000572823937051084	2
+4-Methylbenzophenone	Oxadixyl	0.0020610186038353194	2
+2,6-Dichloro-4-nitroaniline	Oxadixyl	0.004584953765445794	4
+1-Methylphenanthrene	Oxadixyl	0.0015891780559058116	2
+Triclosan	Oxadixyl	0.07454204554768966	7
+Drometrizole	Oxadixyl	0.048084230366012455	10
+Enzacamene	Oxadixyl	0.09836210723342978	27
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Oxadixyl	0.0008811196129975992	3
+Octrizole	Oxadixyl	0.0003609753568001607	3
+1,2,7,9-Tetrachlorodibenzofuran	Oxadixyl	0.002547961948859184	1
+2,4,6-Trichlorobiphenyl	Oxadixyl	0.0637492026350957	5
+beta-Hexachlorocyclohexane	Oxadixyl	0.06893358806960832	27
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Oxadixyl	0.052627675832995865	16
+Lindane	Oxadixyl	0.05801081079680525	17
+delta-Hexachlorocyclohexane	Oxadixyl	0.05632093059761968	16
+epsilon-Hexachlorocyclohexane	Oxadixyl	0.055543657890425334	17
+Pentachlorobenzene	Oxadixyl	0.0005653669280898165	1
+2,4'-Dichlorodiphenyldichloroethylene	Oxadixyl	0.009846232885556087	2
+2,4'-Dichlorodiphenyldichloroethane	Oxadixyl	0.001527268319641317	5
+2,4'-Dichlorodiphenyltrichloroethane	Oxadixyl	0.00015666170499274078	1
+2,4,4'-Trichlorobiphenyl	Oxadixyl	0.05512590333586936	4
+2,2',4,5,5'-Pentachlorobiphenyl	Oxadixyl	0.00010762114806085754	1
+2,3',4,4',5-Pentachlorobiphenyl	Oxadixyl	0.00025640740572540125	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Oxadixyl	0.00015518012913508065	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Oxadixyl	0.01551951347660607	1
+2,2',5,5'-Tetrachlorobiphenyl	Oxadixyl	0.002382208071674563	3
+2,3',4,6-Tetrachlorobiphenyl	Oxadixyl	0.0004251471175286938	1
+2,2',3,4',5-Pentachlorobiphenyl	Oxadixyl	6.67395426586992e-05	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Oxadixyl	0.00030439694731344553	2
+cis-Prallethrin	Oxadixyl	0.00203109124366647	2
+trans-Prallethrin	Oxadixyl	0.03423536247357543	11
+cis-Resmethrin	Oxadixyl	0.013184720087478377	11
+cis-Tetramethrin	Oxadixyl	0.008483766102857325	7
+Bifenthrin	Oxadixyl	0.08037571629166441	9
+Fenpropathrin	Oxadixyl	0.006269963288773368	8
+cis-Phenothrin	Oxadixyl	0.0004618277221377722	1
+trans-Phenothrin	Oxadixyl	7.942522990044245e-05	1
+cis-Cyphenothrin	Oxadixyl	0.0006879805530664086	3
+cis-Fenvalerate	Oxadixyl	0.0001129317371718266	1
+trans-Fenvalerate	Oxadixyl	0.0001916805500823575	2
+Deltamethrin	Oxadixyl	0.012805021795001235	8
+Chlorpyrifos oxon	Oxadixyl	0.024327751094230042	15
+Tefluthrin	Oxadixyl	0.009256228764140203	2
+Transfluthrin	Oxadixyl	0.11826660204524385	12
+cis-Permethrin	Oxadixyl	0.00027812097579079287	2
+trans-Permethrin	Oxadixyl	0.00017942349902899028	1
+cis-Allethrin	Oxadixyl	0.0003231473142421498	1
+trans-Allethrin	Oxadixyl	0.004325461853145841	5
+cis-Cypermethrin_isomer1	Oxadixyl	0.003459820053095627	7
+trans-Cypermethrin_isomer1	Oxadixyl	0.008368726372394034	2
+cis-Cypermethrin_isomer2	Oxadixyl	0.0064120914778903965	6
+trans-Cypermethrin_isomer2	Oxadixyl	0.043020688023729235	13
+cis-Cyfluthrin_isomer1	Oxadixyl	0.01586118882752234	7
+trans-Cyfluthrin_isomer1	Oxadixyl	0.025296735448969546	11
+cis-Cyfluthrin_isomer2	Oxadixyl	0.021374067593272563	7
+trans-Cyfluthrin_Isomer2	Oxadixyl	0.03146078786624524	6
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Oxadixyl	0.00017884747635436152	1
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Oxadixyl	0.00802400935793164	2
+Estragole	Oxadixyl	0.019659736003692137	3
+Benzyl benzoate	Oxadixyl	0.02715056500430196	3
+Benzyl cinnamate	Oxadixyl	0.13976218586807077	11
+Benzyl salicylate	Oxadixyl	0.00018451368884523172	1
+Camphor	Oxadixyl	0.0023907574247689738	3
+Eucalyptol	Oxadixyl	0.00399231825713734	2
+Coumarin	Oxadixyl	0.00013064353747668173	1
+Limonene	Oxadixyl	0.06147531103934845	1
+Isomethyl-alpha-ionone	Oxadixyl	0.06142058531767093	7
+delta-Iraldeine	Oxadixyl	0.007716598291118097	9
+Safrole	Oxadixyl	0.002892814715262726	3
+Cashmeran	Oxadixyl	0.07915706357072157	10
+Celestolide	Oxadixyl	0.020532864834200627	6
+Phantolide	Oxadixyl	0.014045990588407284	8
+Propham	Oxadixyl	0.007169905401452645	1
+Thiobencarb	Oxadixyl	0.04603320089457661	6
+Isoprocarb	Oxadixyl	7.849525238555396e-05	1
+Linuron	Oxadixyl	0.11421815635116618	21
+Metobromuron	Oxadixyl	0.03576289629944373	7
+Monolinuron	Oxadixyl	0.10233511304834889	10
+Pirimicarb	Oxadixyl	0.024973939356522378	6
+Benalaxyl	Oxadixyl	0.012709571377942075	8
+Benzoximate	Oxadixyl	0.7395950593898715	14
+Boscalid	Oxadixyl	0.01776292213595945	6
+Butafenacil	Oxadixyl	0.008028602192810905	1
+Myclobutanil	Oxadixyl	0.08259660293923002	30
+Oxadixyl	Oxadixyl	1.0	52
+Picoxystrobin	Oxadixyl	0.0057832834626124225	5
+Piperonyl butoxide	Oxadixyl	0.051924000971677174	12
+Terbumeton	Oxadixyl	0.007203279203157505	9
+Rotenone	Oxadixyl	0.010090690249993877	3
+Enilconazole	Oxadixyl	0.01767577634021273	11
+Acibenzolar-S-methyl	Oxadixyl	0.005059917891576251	6
+Bupirimate	Oxadixyl	0.006685024772002079	11
+Buprofezin	Oxadixyl	0.13950999548122273	28
+Carboxin	Oxadixyl	0.03024599846819319	7
+Ethofumesate	Oxadixyl	0.014345386694957156	8
+Fenamidone	Oxadixyl	0.00309658302518114	7
+Phenanthrene	Picoxystrobin	0.001676851078442368	1
+Anthracene	Picoxystrobin	0.0017973862252013747	1
+Fluoranthene	Picoxystrobin	0.001955803504610645	1
+Pyrene	Picoxystrobin	0.002319392343865463	1
+Benzo[b]naphtho[2,1-d]thiophene	Picoxystrobin	0.13800223538436046	3
+Indeno[1,2,3-cd]pyrene	Picoxystrobin	0.0027356868832836678	1
+Dicofol	Picoxystrobin	0.00023850245122666072	1
+Benzophenone	Picoxystrobin	0.0015957816567687348	3
+4-Methylbenzophenone	Picoxystrobin	0.011174013722438276	5
+2,6-Dichloro-4-nitroaniline	Picoxystrobin	0.00882075609758709	2
+Triclosan	Picoxystrobin	0.0035452014917462414	5
+Drometrizole	Picoxystrobin	0.005443962376951828	2
+Enzacamene	Picoxystrobin	0.02857365016611664	15
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Picoxystrobin	0.011956824385677385	7
+Octrizole	Picoxystrobin	0.0005602802625824411	2
+1,2,7,9-Tetrachlorodibenzofuran	Picoxystrobin	0.04857693556673057	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Picoxystrobin	0.022855002614273486	2
+2,4,6-Trichlorobiphenyl	Picoxystrobin	0.01406736062518855	4
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Picoxystrobin	0.005809088541339089	2
+beta-Hexachlorocyclohexane	Picoxystrobin	0.011816285440812214	5
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Picoxystrobin	0.061976809393788135	6
+Lindane	Picoxystrobin	0.06373739443933811	5
+delta-Hexachlorocyclohexane	Picoxystrobin	0.07163638359673621	5
+epsilon-Hexachlorocyclohexane	Picoxystrobin	0.05190360574749115	6
+Pentachlorobenzene	Picoxystrobin	0.028287226677084252	2
+Hexachlorobenzene	Picoxystrobin	0.030102898925255923	2
+2,4'-Dichlorodiphenyldichloroethylene	Picoxystrobin	0.005573521868421809	3
+2,4'-Dichlorodiphenyldichloroethane	Picoxystrobin	0.1405577005918383	5
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Picoxystrobin	0.03185344383226311	5
+2,4,4'-Trichlorobiphenyl	Picoxystrobin	0.010625886875912044	2
+2,2',4,5,5'-Pentachlorobiphenyl	Picoxystrobin	0.016981553561694167	3
+2,3',4,4',5-Pentachlorobiphenyl	Picoxystrobin	0.010191761663924905	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Picoxystrobin	0.011803103790890645	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Picoxystrobin	0.019810192271744353	2
+2,2',5,5'-Tetrachlorobiphenyl	Picoxystrobin	0.023916454345042	5
+2,3',4,6-Tetrachlorobiphenyl	Picoxystrobin	0.014364818172697432	4
+2,3',5',6-Tetrachlorobiphenyl	Picoxystrobin	0.014979687387616016	5
+2,2',3,4',5-Pentachlorobiphenyl	Picoxystrobin	0.024154583545242733	2
+3,3',4,5,5'-Pentachlorobiphenyl	Picoxystrobin	0.008632863486942428	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Picoxystrobin	0.009346163511052013	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Picoxystrobin	0.013086473273414995	3
+2,3,3',4',5',6-Hexachlorobiphenyl	Picoxystrobin	0.006724996888424432	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Picoxystrobin	0.0006994830768493508	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Picoxystrobin	0.0029235434488844615	1
+cis-Prallethrin	Picoxystrobin	0.0171617556214202	6
+trans-Prallethrin	Picoxystrobin	0.1802212152517794	11
+cis-Resmethrin	Picoxystrobin	0.11960967998065795	17
+cis-Tetramethrin	Picoxystrobin	0.18103539491344753	11
+trans-Tetramethrin	Picoxystrobin	0.16286072719571115	8
+Bifenthrin	Picoxystrobin	0.009777569375111095	5
+Fenpropathrin	Picoxystrobin	0.07290758241068004	14
+cis-Phenothrin	Picoxystrobin	0.00025409053197696053	1
+cis-Cyphenothrin	Picoxystrobin	0.26455148779703125	22
+Flucythrinate_isomer1	Picoxystrobin	0.0668361325265884	8
+Flucythrinate_isomer2	Picoxystrobin	0.06957046896181288	7
+cis-Fenvalerate	Picoxystrobin	0.1765027229557705	23
+trans-Fenvalerate	Picoxystrobin	0.1635062005743589	21
+Deltamethrin	Picoxystrobin	0.0946136066052509	17
+Chlorpyrifos oxon	Picoxystrobin	0.1154395707974471	6
+lambda-Cyhalothrin	Picoxystrobin	0.059353397357156217	8
+Tefluthrin	Picoxystrobin	0.1169593139707502	10
+Transfluthrin	Picoxystrobin	0.022836706813010806	14
+cis-Permethrin	Picoxystrobin	0.13696911606571807	14
+trans-Permethrin	Picoxystrobin	0.14854553413550745	14
+cis-Allethrin	Picoxystrobin	0.055113905687730745	9
+trans-Allethrin	Picoxystrobin	0.3673662688752796	15
+cis-Cypermethrin_isomer1	Picoxystrobin	0.06898198581034906	20
+trans-Cypermethrin_isomer1	Picoxystrobin	0.23341587780056738	22
+cis-Cypermethrin_isomer2	Picoxystrobin	0.11236045135728488	18
+trans-Cypermethrin_isomer2	Picoxystrobin	0.10385670599095569	19
+cis-Cyfluthrin_isomer1	Picoxystrobin	0.13863712480673074	20
+trans-Cyfluthrin_isomer1	Picoxystrobin	0.151384384167924	21
+cis-Cyfluthrin_isomer2	Picoxystrobin	0.05479211712827363	16
+trans-Cyfluthrin_Isomer2	Picoxystrobin	0.17058233412716656	21
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Picoxystrobin	0.0304238790904061	6
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Picoxystrobin	0.022950068293858865	5
+Estragole	Picoxystrobin	0.06239751474906481	2
+Benzyl benzoate	Picoxystrobin	0.0021030201372739797	3
+Benzyl cinnamate	Picoxystrobin	0.004067079221027039	5
+Camphor	Picoxystrobin	0.0015260302253765558	3
+Eucalyptol	Picoxystrobin	0.01470411091208844	4
+Limonene	Picoxystrobin	0.004677684841905001	2
+Isomethyl-alpha-ionone	Picoxystrobin	0.0027879246819686133	5
+delta-Iraldeine	Picoxystrobin	0.005511161793787555	1
+Safrole	Picoxystrobin	0.03672480395791079	2
+Cashmeran	Picoxystrobin	0.013632408003560506	9
+Celestolide	Picoxystrobin	0.0025634739087471397	5
+Phantolide	Picoxystrobin	0.0035687103985012686	6
+Propham	Picoxystrobin	0.00013174932893552217	1
+Thiobencarb	Picoxystrobin	0.004667008435923405	2
+Isoprocarb	Picoxystrobin	0.000242805121390597	1
+Linuron	Picoxystrobin	0.007138918021013171	8
+Metobromuron	Picoxystrobin	0.0029775965222948297	4
+Monolinuron	Picoxystrobin	0.0025174963496894403	3
+Pirimicarb	Picoxystrobin	0.0007044079244473491	1
+Benalaxyl	Picoxystrobin	0.046798960965175385	12
+Benzoximate	Picoxystrobin	0.0006584963497945016	2
+Boscalid	Picoxystrobin	0.002405172142296382	4
+Butafenacil	Picoxystrobin	0.0014206382356036149	3
+Myclobutanil	Picoxystrobin	0.030833423044135683	6
+Oxadixyl	Picoxystrobin	0.0057832834626124225	5
+Picoxystrobin	Picoxystrobin	0.9999999999999989	61
+Piperonyl butoxide	Picoxystrobin	0.003143102577769976	4
+Terbumeton	Picoxystrobin	0.006357939506369411	3
+Rotenone	Picoxystrobin	0.004328725451400759	9
+Enilconazole	Picoxystrobin	0.013222809843030613	8
+Acibenzolar-S-methyl	Picoxystrobin	0.00048688062754743624	2
+Bupirimate	Picoxystrobin	0.02834437899704071	14
+Buprofezin	Picoxystrobin	0.19876674669894973	12
+Carboxin	Picoxystrobin	0.03915475632899445	3
+Ethofumesate	Picoxystrobin	0.015208293160793463	7
+Fenamidone	Picoxystrobin	0.011345966685709261	11
+Drometrizole	Piperonyl butoxide	0.00247405794721349	1
+Enzacamene	Piperonyl butoxide	0.05780962407221181	10
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Piperonyl butoxide	0.0009470408067295464	2
+Octrizole	Piperonyl butoxide	0.005109332228707947	5
+beta-Hexachlorocyclohexane	Piperonyl butoxide	0.18012831853270558	7
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Piperonyl butoxide	0.001997173062670292	3
+Lindane	Piperonyl butoxide	0.0023195781977258492	3
+delta-Hexachlorocyclohexane	Piperonyl butoxide	0.0023963246817632323	2
+epsilon-Hexachlorocyclohexane	Piperonyl butoxide	0.0022880899452876347	2
+2,4'-Dichlorodiphenyldichloroethane	Piperonyl butoxide	0.0009166569995982953	2
+cis-Prallethrin	Piperonyl butoxide	0.001685403281690399	2
+trans-Prallethrin	Piperonyl butoxide	0.0012798898629783316	3
+cis-Resmethrin	Piperonyl butoxide	0.022575745595055773	16
+cis-Tetramethrin	Piperonyl butoxide	0.0001206559828145881	1
+Fenpropathrin	Piperonyl butoxide	0.0033755513857469254	6
+cis-Cyphenothrin	Piperonyl butoxide	0.014761036130368048	13
+trans-Cyphenothrin	Piperonyl butoxide	0.00031449444256698297	1
+Flucythrinate_isomer1	Piperonyl butoxide	0.0007216679360165856	3
+Flucythrinate_isomer2	Piperonyl butoxide	0.00022616289544982656	1
+cis-Fenvalerate	Piperonyl butoxide	0.006300669040355558	4
+trans-Fenvalerate	Piperonyl butoxide	0.013925684629071214	7
+Deltamethrin	Piperonyl butoxide	0.01774509583980739	10
+Tefluthrin	Piperonyl butoxide	0.005394406091754931	5
+Transfluthrin	Piperonyl butoxide	0.007380588632258457	6
+trans-Allethrin	Piperonyl butoxide	0.000659750488995098	1
+cis-Cypermethrin_isomer1	Piperonyl butoxide	0.0008172579088781533	1
+trans-Cypermethrin_isomer1	Piperonyl butoxide	0.0002403410799239503	1
+cis-Cypermethrin_isomer2	Piperonyl butoxide	0.0015693129777376517	2
+trans-Cypermethrin_isomer2	Piperonyl butoxide	0.002363616487124069	4
+cis-Cyfluthrin_isomer1	Piperonyl butoxide	0.001481213198538706	2
+trans-Cyfluthrin_isomer1	Piperonyl butoxide	0.001790199654284696	4
+cis-Cyfluthrin_isomer2	Piperonyl butoxide	0.005893492511007413	9
+trans-Cyfluthrin_Isomer2	Piperonyl butoxide	0.025247060247147478	8
+Benzyl cinnamate	Piperonyl butoxide	0.05836718889127993	5
+Linuron	Piperonyl butoxide	0.012539647869591388	3
+Benalaxyl	Piperonyl butoxide	0.12277972322277153	9
+Myclobutanil	Piperonyl butoxide	0.05951744220115491	13
+Oxadixyl	Piperonyl butoxide	0.051924000971677174	12
+Picoxystrobin	Piperonyl butoxide	0.003143102577769976	4
+Piperonyl butoxide	Piperonyl butoxide	0.9999999999999998	37
+Rotenone	Piperonyl butoxide	0.040141558292623926	7
+Enilconazole	Piperonyl butoxide	0.0006990098576558243	2
+Bupirimate	Piperonyl butoxide	0.02903175663906652	14
+Buprofezin	Piperonyl butoxide	0.036017468235979164	21
+Carboxin	Piperonyl butoxide	0.00043402402950425476	1
+Ethofumesate	Piperonyl butoxide	0.004975840661608583	4
+Fenamidone	Piperonyl butoxide	0.015934410043558587	7
+Perylene	Terbumeton	0.012379273705355584	5
+Phenanthrene	Terbumeton	0.0024903390286440696	1
+Anthracene	Terbumeton	0.004246569245783989	2
+Acenaphthene	Terbumeton	0.006697651227826404	1
+Fluoranthene	Terbumeton	0.013883082769055373	2
+Pyrene	Terbumeton	0.010330797656572563	1
+para-Terphenyl	Terbumeton	0.17944935510122464	5
+Benzo[b]naphtho[2,1-d]thiophene	Terbumeton	0.050889568196442726	6
+Benzofluoranthene	Terbumeton	0.01269485079401876	3
+Benzo(k)fluoranthene	Terbumeton	0.011595927369505446	4
+Indeno[1,2,3-cd]pyrene	Terbumeton	0.009350507581034532	2
+Dibenzanthracene	Terbumeton	0.02289609479470422	4
+Benzophenone	Terbumeton	0.007354928102602901	5
+4-Methylbenzophenone	Terbumeton	0.3159398854040644	7
+2,6-Dichloro-4-nitroaniline	Terbumeton	0.0946845790285612	5
+1-Methylphenanthrene	Terbumeton	0.0020835684673449163	3
+Triclosan	Terbumeton	0.010891382336672403	2
+Drometrizole	Terbumeton	0.27832731586409665	9
+Enzacamene	Terbumeton	0.36964002028552556	31
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Terbumeton	0.6577250366511905	8
+Octrizole	Terbumeton	0.35080224808304517	6
+1,2,7,9-Tetrachlorodibenzofuran	Terbumeton	0.0006329045085180636	1
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Terbumeton	0.00272244629780432	2
+2,4,6-Trichlorobiphenyl	Terbumeton	0.0006428363365698525	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Terbumeton	0.0005888187077142226	2
+beta-Hexachlorocyclohexane	Terbumeton	0.016150703975085678	13
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Terbumeton	0.0249441911558561	10
+Lindane	Terbumeton	0.025717206503641458	11
+delta-Hexachlorocyclohexane	Terbumeton	0.024726786572897473	11
+epsilon-Hexachlorocyclohexane	Terbumeton	0.025864679515413186	11
+Pentachlorobenzene	Terbumeton	0.0025235419766635706	2
+Hexachlorobenzene	Terbumeton	0.0035599437730328264	2
+2,4'-Dichlorodiphenyldichloroethylene	Terbumeton	0.00011414294547612265	1
+2,4'-Dichlorodiphenyldichloroethane	Terbumeton	0.009559171026588298	6
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Terbumeton	0.0028345132880177788	2
+2,2',4,5,5'-Pentachlorobiphenyl	Terbumeton	0.0015576018823027454	2
+2,3',4,4',5-Pentachlorobiphenyl	Terbumeton	0.0004331370311234728	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Terbumeton	0.001324753248891383	2
+2,2',4,4',5,5'-Hexachlorobiphenyl	Terbumeton	0.002502937744957565	2
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Terbumeton	0.001929805382808392	2
+2,2',5,5'-Tetrachlorobiphenyl	Terbumeton	0.0015257921311260967	2
+2,3',4,6-Tetrachlorobiphenyl	Terbumeton	0.0005247753507303723	2
+2,3',5',6-Tetrachlorobiphenyl	Terbumeton	0.0006902844260956325	2
+2,2',3,4',5-Pentachlorobiphenyl	Terbumeton	0.0021399318878243187	2
+3,3',4,5,5'-Pentachlorobiphenyl	Terbumeton	0.0003790632451489593	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Terbumeton	0.0007582056886293213	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Terbumeton	0.0016425755484550592	3
+2,3,3',4',5',6-Hexachlorobiphenyl	Terbumeton	0.0005791699039000111	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Terbumeton	0.00011196087843515702	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Terbumeton	0.0004679491234509868	1
+trans-Prallethrin	Terbumeton	0.001051516209969378	4
+cis-Resmethrin	Terbumeton	0.004001282247350807	5
+trans-Resmethrin	Terbumeton	4.407551285903645e-05	1
+cis-Tetramethrin	Terbumeton	0.0004423900423122561	2
+Fenpropathrin	Terbumeton	0.05600429013149966	9
+cis-Phenothrin	Terbumeton	0.00012780776261723674	1
+trans-Cyphenothrin	Terbumeton	0.0015867713448949766	1
+trans-Fenvalerate	Terbumeton	0.0002802418495033189	1
+Deltamethrin	Terbumeton	0.004071249913410797	5
+Chlorpyrifos oxon	Terbumeton	0.006693782390905344	5
+Transfluthrin	Terbumeton	0.00010403680575729749	1
+cis-Allethrin	Terbumeton	9.959065528681057e-05	1
+trans-Cypermethrin_isomer1	Terbumeton	5.6237879090197315e-05	1
+trans-Cypermethrin_isomer2	Terbumeton	0.030397034424603637	5
+cis-Cyfluthrin_isomer1	Terbumeton	0.0052829602961670325	2
+cis-Cyfluthrin_isomer2	Terbumeton	0.005922906480003147	3
+trans-Cyfluthrin_Isomer2	Terbumeton	0.007835385354702	6
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Terbumeton	0.001553680121440443	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Terbumeton	0.00014866576475458385	1
+Estragole	Terbumeton	0.1975667719653508	13
+Benzyl benzoate	Terbumeton	0.0011484851903641917	2
+Benzyl cinnamate	Terbumeton	0.0009598912491303935	4
+Benzyl salicylate	Terbumeton	0.0002572836149663077	1
+Camphor	Terbumeton	0.2953636827286846	10
+Eucalyptol	Terbumeton	0.3574613537679075	13
+Coumarin	Terbumeton	0.2374250074307001	4
+Limonene	Terbumeton	0.2193878299825564	11
+Isomethyl-alpha-ionone	Terbumeton	0.4919624941645526	23
+delta-Iraldeine	Terbumeton	0.12823902198419956	15
+Safrole	Terbumeton	0.08876187205097429	12
+Cashmeran	Terbumeton	0.5696289247333745	29
+Celestolide	Terbumeton	0.7390353697534838	19
+Phantolide	Terbumeton	0.6927646020756858	19
+Propham	Terbumeton	0.02370067716792286	5
+Propoxur	Terbumeton	0.6389006348331874	6
+Thiobencarb	Terbumeton	0.004565861491745177	7
+Isoprocarb	Terbumeton	0.060013855132069	7
+Linuron	Terbumeton	0.03790832168544808	12
+Metobromuron	Terbumeton	0.029678955704750355	11
+Monolinuron	Terbumeton	0.028521883972673405	14
+Pirimicarb	Terbumeton	0.05687302807900165	10
+Benalaxyl	Terbumeton	0.0009584015898713639	3
+Boscalid	Terbumeton	0.012834637447319728	4
+Butafenacil	Terbumeton	0.024393228079247323	4
+Myclobutanil	Terbumeton	0.0073027021723564385	7
+Oxadixyl	Terbumeton	0.007203279203157505	9
+Picoxystrobin	Terbumeton	0.006357939506369411	3
+Terbumeton	Terbumeton	0.9999999999999986	48
+Rotenone	Terbumeton	0.00020999304993606638	1
+Enilconazole	Terbumeton	0.017140299806106995	5
+Acibenzolar-S-methyl	Terbumeton	0.0025722019924966726	4
+Bupirimate	Terbumeton	0.024081777120139848	6
+Buprofezin	Terbumeton	0.10010519786837618	11
+Carboxin	Terbumeton	0.003625081313329933	2
+Ethofumesate	Terbumeton	0.028830083229516423	5
+Fenamidone	Terbumeton	0.014135762445538736	5
+Perylene	Rotenone	0.0044024783401794935	2
+Fluoranthene	Rotenone	0.0005140285550301043	1
+2,3-Benzofluorene	Rotenone	0.0002092586238647318	1
+Benzofluoranthene	Rotenone	0.002295156562722461	1
+Benzo(k)fluoranthene	Rotenone	0.004225173112119303	2
+Dicofol	Rotenone	0.000406980087738081	1
+Benzophenone	Rotenone	9.93118015167888e-05	1
+2,4,6-Tribromophenol	Rotenone	0.010209596812650898	3
+2,6-Dichloro-4-nitroaniline	Rotenone	0.000583509299150419	2
+1-Methylphenanthrene	Rotenone	0.00021309104067321281	1
+Triclosan	Rotenone	0.005804258960791783	5
+Enzacamene	Rotenone	0.004153900223612849	2
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Rotenone	0.005933726911623588	2
+Octrizole	Rotenone	0.007489799435074817	3
+1,2,7,9-Tetrachlorodibenzofuran	Rotenone	0.0008853967642598795	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Rotenone	0.00044365585068678826	3
+2,4,6-Trichlorobiphenyl	Rotenone	0.0009658085143997028	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Rotenone	0.0008420362502280296	3
+Mirex	Rotenone	8.887020406744576e-05	1
+beta-Hexachlorocyclohexane	Rotenone	0.0018653731003138753	4
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Rotenone	0.003941052883331868	3
+Lindane	Rotenone	0.004498139847495575	3
+delta-Hexachlorocyclohexane	Rotenone	0.0007225387129842059	2
+epsilon-Hexachlorocyclohexane	Rotenone	0.0006212593913236758	2
+Pentachlorobenzene	Rotenone	0.0007256544478019893	1
+Hexachlorobenzene	Rotenone	0.0009683018366295808	2
+2,4'-Dichlorodiphenyldichloroethane	Rotenone	0.013481712819154796	5
+2,4'-Dichlorodiphenyltrichloroethane	Rotenone	0.0015152179978423397	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Rotenone	0.001153097240826598	1
+2,4,4'-Trichlorobiphenyl	Rotenone	0.0005411160728897096	1
+2,2',4,5,5'-Pentachlorobiphenyl	Rotenone	0.002210126443145651	6
+2,3',4,4',5-Pentachlorobiphenyl	Rotenone	0.0019006830494641097	3
+2,2',3,4,4',5'-Hexachlorobiphenyl	Rotenone	0.0027835257631809458	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Rotenone	0.0007319350158746077	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Rotenone	0.0006136710655687963	5
+2,2',5,5'-Tetrachlorobiphenyl	Rotenone	0.0011418381248196302	4
+2,3',4,6-Tetrachlorobiphenyl	Rotenone	0.0012457425836655796	3
+2,3',5',6-Tetrachlorobiphenyl	Rotenone	0.0008087022979127222	2
+2,2',3,4',5-Pentachlorobiphenyl	Rotenone	0.0020324203463354708	6
+2,3,3',4,5-Pentachlorobiphenyl	Rotenone	0.00146986192207487	2
+3,3',4,5,5'-Pentachlorobiphenyl	Rotenone	0.002358563231982689	4
+2,3',4,4',5',6-Hexachlorobiphenyl	Rotenone	0.002678161303796691	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Rotenone	0.002139742142308696	3
+2,3,3',4',5',6-Hexachlorobiphenyl	Rotenone	0.0027295502197703467	2
+2,3,3',4',5,6-Hexachlorobiphenyl	Rotenone	0.0024171274347191967	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Rotenone	0.0003928994998273911	2
+cis-Prallethrin	Rotenone	0.0010475293607288046	7
+trans-Prallethrin	Rotenone	0.008010396793296681	5
+cis-Resmethrin	Rotenone	0.018296198674142228	12
+trans-Resmethrin	Rotenone	0.004778336991663091	4
+cis-Tetramethrin	Rotenone	0.004436235853227986	6
+trans-Tetramethrin	Rotenone	0.00367417146348745	6
+Bifenthrin	Rotenone	0.06395453494347596	5
+Fenpropathrin	Rotenone	0.006275919602770099	11
+cis-Phenothrin	Rotenone	0.0066969582598036025	6
+trans-Phenothrin	Rotenone	0.005786635530402757	5
+cis-Cyphenothrin	Rotenone	0.009579930304603775	15
+Flucythrinate_isomer1	Rotenone	0.020071852954268568	15
+Flucythrinate_isomer2	Rotenone	0.008354048288985644	11
+cis-Fenvalerate	Rotenone	0.00520922246203024	11
+trans-Fenvalerate	Rotenone	0.005425816359744786	11
+Deltamethrin	Rotenone	0.04373942531162456	17
+Chlorpyrifos oxon	Rotenone	0.007071217122739253	2
+lambda-Cyhalothrin	Rotenone	0.0205485544517686	8
+Tefluthrin	Rotenone	0.00892206872283739	9
+Transfluthrin	Rotenone	0.025481737291677964	16
+cis-Permethrin	Rotenone	0.009211856868497478	9
+trans-Permethrin	Rotenone	0.010822664024278287	11
+cis-Allethrin	Rotenone	0.0033361341861438375	4
+trans-Allethrin	Rotenone	0.003922965704748034	4
+cis-Cypermethrin_isomer1	Rotenone	0.020117244233448423	11
+trans-Cypermethrin_isomer1	Rotenone	0.021789713278899888	17
+cis-Cypermethrin_isomer2	Rotenone	0.02404751504363078	18
+trans-Cypermethrin_isomer2	Rotenone	0.06805239163608003	30
+cis-Cyfluthrin_isomer1	Rotenone	0.2764484616751645	11
+trans-Cyfluthrin_isomer1	Rotenone	0.3409351359584072	14
+cis-Cyfluthrin_isomer2	Rotenone	0.06386681554381111	20
+trans-Cyfluthrin_Isomer2	Rotenone	0.08097112950004505	18
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Rotenone	0.0006281384809134195	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Rotenone	0.002084805752517195	4
+Limonene	Rotenone	0.0006363250130608658	2
+Isomethyl-alpha-ionone	Rotenone	0.0012796172183009988	1
+delta-Iraldeine	Rotenone	0.0002354461660337641	1
+Cashmeran	Rotenone	0.0011684112150088645	2
+Celestolide	Rotenone	0.0001235319712562559	1
+Phantolide	Rotenone	0.00011583002830611777	1
+Iprovalicarb isomer 2	Rotenone	0.008011022880546666	6
+Linuron	Rotenone	0.0030460069036164937	4
+Metobromuron	Rotenone	0.0003303955065981577	4
+Monolinuron	Rotenone	0.00011512419350625265	1
+Pirimicarb	Rotenone	0.00023482926304827507	1
+Benalaxyl	Rotenone	0.00044611660777967504	1
+Benzoximate	Rotenone	0.04813018028447851	9
+Boscalid	Rotenone	0.7591952673792465	6
+Butafenacil	Rotenone	0.0012446098611169616	2
+Myclobutanil	Rotenone	0.0007462983918969561	3
+Oxadixyl	Rotenone	0.010090690249993877	3
+Picoxystrobin	Rotenone	0.004328725451400759	9
+Piperonyl butoxide	Rotenone	0.040141558292623926	7
+Terbumeton	Rotenone	0.00020999304993606638	1
+Rotenone	Rotenone	1.0	70
+Enilconazole	Rotenone	0.0013847638927767456	5
+Acibenzolar-S-methyl	Rotenone	0.00187080542261103	1
+Bupirimate	Rotenone	0.0011973077904351979	2
+Buprofezin	Rotenone	0.05864174832615211	11
+Ethofumesate	Rotenone	0.0012552816488229767	4
+Fenamidone	Rotenone	0.001702586530993099	3
+Perylene	Enilconazole	0.002087916382540429	1
+Phenanthrene	Enilconazole	0.004982128723689303	3
+Anthracene	Enilconazole	0.004797896560907601	2
+Acenaphthene	Enilconazole	0.00759634368043441	4
+para-Terphenyl	Enilconazole	0.021607267552859733	4
+Benzo[b]naphtho[2,1-d]thiophene	Enilconazole	0.0018690306217309899	1
+2,3-Benzofluorene	Enilconazole	0.005241842281840359	1
+Benzofluoranthene	Enilconazole	0.0027828083564069	1
+Benzo(k)fluoranthene	Enilconazole	0.0016504847458587732	1
+Indeno[1,2,3-cd]pyrene	Enilconazole	0.0020332400822848924	1
+Benzophenone	Enilconazole	0.032089510161029976	3
+4-Methylbenzophenone	Enilconazole	0.052959950174165306	5
+2,6-Dichloro-4-nitroaniline	Enilconazole	0.02290300093473022	7
+1-Methylphenanthrene	Enilconazole	0.0005209844179711861	1
+Triclosan	Enilconazole	0.019167716280827182	13
+Drometrizole	Enilconazole	0.019235631024311937	6
+Enzacamene	Enilconazole	0.0763820144841373	20
+1,2,7,9-Tetrachlorodibenzofuran	Enilconazole	0.0012021493093755102	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Enilconazole	0.003893961240978133	3
+2,4,6-Trichlorobiphenyl	Enilconazole	0.007368474196300345	10
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Enilconazole	0.0011003680142211475	3
+beta-Hexachlorocyclohexane	Enilconazole	0.07011313000404837	20
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Enilconazole	0.03814894346901983	13
+Lindane	Enilconazole	0.04183798827258589	16
+delta-Hexachlorocyclohexane	Enilconazole	0.03808400418712284	15
+epsilon-Hexachlorocyclohexane	Enilconazole	0.043466552620225786	13
+Pentachlorobenzene	Enilconazole	0.009586728923266185	4
+Hexachlorobenzene	Enilconazole	0.005784936034075776	1
+2,4'-Dichlorodiphenyldichloroethylene	Enilconazole	0.002401667914862534	6
+2,4'-Dichlorodiphenyldichloroethane	Enilconazole	0.021368804954253615	7
+2,4'-Dichlorodiphenyltrichloroethane	Enilconazole	7.073150285629683e-05	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Enilconazole	0.012561231015541643	7
+2,4,4'-Trichlorobiphenyl	Enilconazole	0.00531842688342545	6
+2,2',4,5,5'-Pentachlorobiphenyl	Enilconazole	0.008333890489527492	7
+2,3',4,4',5-Pentachlorobiphenyl	Enilconazole	0.006217251112858462	6
+2,2',3,4,4',5'-Hexachlorobiphenyl	Enilconazole	0.0024755448821427175	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Enilconazole	0.0005270119392198691	4
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Enilconazole	0.0029792101611572906	4
+2,2',5,5'-Tetrachlorobiphenyl	Enilconazole	0.010065682323320349	9
+2,3',4,6-Tetrachlorobiphenyl	Enilconazole	0.0060161446391237584	9
+2,3',5',6-Tetrachlorobiphenyl	Enilconazole	0.006353080511695715	8
+2,2',3,4',5-Pentachlorobiphenyl	Enilconazole	0.00928018933749883	8
+2,3,3',4,5-Pentachlorobiphenyl	Enilconazole	0.005610981542424676	5
+3,3',4,5,5'-Pentachlorobiphenyl	Enilconazole	0.006209083725527417	5
+2,3',4,4',5',6-Hexachlorobiphenyl	Enilconazole	0.001138770634459495	3
+2,3,3',4,5,6-Hexachlorobiphenyl	Enilconazole	0.001866321958955362	7
+2,3,3',4',5',6-Hexachlorobiphenyl	Enilconazole	0.0012601785070781553	5
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Enilconazole	0.001661072643986318	4
+cis-Prallethrin	Enilconazole	0.02400902079801226	15
+trans-Prallethrin	Enilconazole	0.00883612840842191	11
+cis-Resmethrin	Enilconazole	0.017734356186473028	7
+trans-Resmethrin	Enilconazole	0.0009206912390522997	4
+cis-Tetramethrin	Enilconazole	0.00041941564558454754	2
+trans-Tetramethrin	Enilconazole	0.0004363676228922826	2
+Bifenthrin	Enilconazole	0.006811295544058474	4
+Fenpropathrin	Enilconazole	0.009711380362506643	8
+cis-Phenothrin	Enilconazole	0.002930822916119273	4
+trans-Phenothrin	Enilconazole	0.0028911921773319567	4
+cis-Cyphenothrin	Enilconazole	0.013034593035876195	4
+cis-Fenvalerate	Enilconazole	0.013428740966787181	3
+trans-Fenvalerate	Enilconazole	0.014186049232797069	4
+Deltamethrin	Enilconazole	0.0018257487067111931	6
+Chlorpyrifos oxon	Enilconazole	0.02762920084145792	14
+lambda-Cyhalothrin	Enilconazole	0.0011268249628564931	1
+Tefluthrin	Enilconazole	0.0016549075596600327	3
+Transfluthrin	Enilconazole	0.016188150560685354	11
+cis-Permethrin	Enilconazole	0.0076796774007265615	8
+trans-Permethrin	Enilconazole	0.00750364918733405	7
+cis-Allethrin	Enilconazole	0.008691571657334324	9
+trans-Allethrin	Enilconazole	0.005523121471858215	12
+cis-Cypermethrin_isomer1	Enilconazole	0.0019194206611253598	5
+trans-Cypermethrin_isomer1	Enilconazole	0.015503606843063206	9
+cis-Cypermethrin_isomer2	Enilconazole	0.0027017562427526873	8
+trans-Cypermethrin_isomer2	Enilconazole	0.0043262454779690335	11
+cis-Cyfluthrin_isomer1	Enilconazole	0.009933346131861564	7
+trans-Cyfluthrin_isomer1	Enilconazole	0.009807240941263007	8
+cis-Cyfluthrin_isomer2	Enilconazole	0.002639460418143608	3
+trans-Cyfluthrin_Isomer2	Enilconazole	0.007016072933197281	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Enilconazole	0.010073812974123507	9
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Enilconazole	0.007838925833408134	7
+Estragole	Enilconazole	0.003361949692075206	2
+Benzyl benzoate	Enilconazole	0.2768448097404112	8
+Benzyl cinnamate	Enilconazole	0.19107355658780645	14
+Benzyl salicylate	Enilconazole	0.15433876956472178	3
+Camphor	Enilconazole	0.007679692044956043	2
+Eucalyptol	Enilconazole	0.004019859024488739	2
+Coumarin	Enilconazole	0.00754411573339368	2
+Limonene	Enilconazole	0.002160516024136232	1
+Isomethyl-alpha-ionone	Enilconazole	0.0040289315756113315	2
+delta-Iraldeine	Enilconazole	0.0020047702069968987	2
+Safrole	Enilconazole	0.0014316537639813935	2
+Cashmeran	Enilconazole	0.013179631806597349	8
+Celestolide	Enilconazole	0.004669382939401067	3
+Phantolide	Enilconazole	0.0040855124094469845	4
+Iprovalicarb isomer 2	Enilconazole	0.019467392220231593	5
+Propoxur	Enilconazole	0.024753370290001225	1
+Thiobencarb	Enilconazole	0.02838143341922324	7
+Isoprocarb	Enilconazole	0.0024708556209686316	1
+Linuron	Enilconazole	0.3426511514359769	20
+Metobromuron	Enilconazole	0.007293639258303489	6
+Monolinuron	Enilconazole	0.07635196737175576	8
+Pirimicarb	Enilconazole	0.0015524240797304071	1
+Benalaxyl	Enilconazole	0.10670045780240522	7
+Benzoximate	Enilconazole	0.00854608065995736	6
+Boscalid	Enilconazole	0.006477733769105821	5
+Myclobutanil	Enilconazole	0.07726756552900872	23
+Oxadixyl	Enilconazole	0.01767577634021273	11
+Picoxystrobin	Enilconazole	0.013222809843030613	8
+Piperonyl butoxide	Enilconazole	0.0006990098576558243	2
+Terbumeton	Enilconazole	0.017140299806106995	5
+Rotenone	Enilconazole	0.0013847638927767456	5
+Enilconazole	Enilconazole	1.0	57
+Acibenzolar-S-methyl	Enilconazole	0.03565340976021997	6
+Bupirimate	Enilconazole	0.3574903996460703	11
+Buprofezin	Enilconazole	0.017040577457214903	15
+Carboxin	Enilconazole	0.005271884306580018	4
+Ethofumesate	Enilconazole	0.21426428394497732	19
+Fenamidone	Enilconazole	0.0021231289122006507	7
+Perylene	Acibenzolar-S-methyl	0.003087426600635205	1
+Phenanthrene	Acibenzolar-S-methyl	0.0005761849276703691	1
+Anthracene	Acibenzolar-S-methyl	0.0009425507741683684	1
+Acenaphthene	Acibenzolar-S-methyl	0.0008149041511684863	3
+Fluoranthene	Acibenzolar-S-methyl	0.002962474334234431	2
+Pyrene	Acibenzolar-S-methyl	0.00244877187310337	2
+para-Terphenyl	Acibenzolar-S-methyl	0.01831928693478192	3
+2,3-Benzofluorene	Acibenzolar-S-methyl	0.00560766581052044	3
+Indeno[1,2,3-cd]pyrene	Acibenzolar-S-methyl	0.004549444761642005	2
+Benzophenone	Acibenzolar-S-methyl	0.001537237467333919	2
+4-Methylbenzophenone	Acibenzolar-S-methyl	0.0016320011848117604	2
+2,4,6-Tribromophenol	Acibenzolar-S-methyl	0.001036705587909716	1
+2,6-Dichloro-4-nitroaniline	Acibenzolar-S-methyl	0.004570661510158922	4
+1-Methylphenanthrene	Acibenzolar-S-methyl	0.006098771769399388	6
+Triclosan	Acibenzolar-S-methyl	0.0003917830308259068	2
+Drometrizole	Acibenzolar-S-methyl	0.0020305200104206887	2
+Enzacamene	Acibenzolar-S-methyl	0.02833543062114457	11
+beta-Hexachlorocyclohexane	Acibenzolar-S-methyl	0.09637206749655673	13
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Acibenzolar-S-methyl	0.008506476884365188	3
+Lindane	Acibenzolar-S-methyl	0.008582949942155528	3
+delta-Hexachlorocyclohexane	Acibenzolar-S-methyl	0.007996645046101985	3
+epsilon-Hexachlorocyclohexane	Acibenzolar-S-methyl	0.009593287369012753	3
+2,4'-Dichlorodiphenyldichloroethane	Acibenzolar-S-methyl	0.0015354298747379226	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Acibenzolar-S-methyl	0.004160508007713025	2
+2,3,3',4,5,6-Hexachlorobiphenyl	Acibenzolar-S-methyl	8.828868467117462e-05	1
+cis-Resmethrin	Acibenzolar-S-methyl	0.0012158163309396387	1
+trans-Resmethrin	Acibenzolar-S-methyl	0.00012396508159524317	1
+Fenpropathrin	Acibenzolar-S-methyl	0.009340073963653732	3
+trans-Fenvalerate	Acibenzolar-S-methyl	0.0006699593041477823	1
+Chlorpyrifos oxon	Acibenzolar-S-methyl	0.007100956019166842	5
+cis-Permethrin	Acibenzolar-S-methyl	0.0006711048949875755	1
+trans-Permethrin	Acibenzolar-S-methyl	0.0005492665084062244	1
+trans-Allethrin	Acibenzolar-S-methyl	7.283420804948281e-05	1
+cis-Cypermethrin_isomer1	Acibenzolar-S-methyl	0.0001365234518928281	1
+cis-Cypermethrin_isomer2	Acibenzolar-S-methyl	0.0022996035046355186	2
+trans-Cypermethrin_isomer2	Acibenzolar-S-methyl	0.005496466884488894	1
+trans-Cyfluthrin_Isomer2	Acibenzolar-S-methyl	0.0013558067554652583	3
+Estragole	Acibenzolar-S-methyl	0.00034348138684641945	1
+Benzyl benzoate	Acibenzolar-S-methyl	0.013564300480897833	2
+Benzyl cinnamate	Acibenzolar-S-methyl	0.007227009231899024	2
+Benzyl salicylate	Acibenzolar-S-methyl	0.00037728859411303534	1
+Camphor	Acibenzolar-S-methyl	0.0005353692247453231	1
+Eucalyptol	Acibenzolar-S-methyl	0.0015460728685949446	5
+Coumarin	Acibenzolar-S-methyl	0.003301558804813864	1
+Limonene	Acibenzolar-S-methyl	0.007166408111466832	3
+Isomethyl-alpha-ionone	Acibenzolar-S-methyl	0.0023837683409130904	3
+delta-Iraldeine	Acibenzolar-S-methyl	0.012974459484260445	7
+Safrole	Acibenzolar-S-methyl	0.0026693329130568796	2
+Cashmeran	Acibenzolar-S-methyl	0.0038738238834194927	6
+Celestolide	Acibenzolar-S-methyl	0.0005245389884687943	3
+Phantolide	Acibenzolar-S-methyl	0.00024405791142903522	2
+Propham	Acibenzolar-S-methyl	0.009175058346040224	1
+Propoxur	Acibenzolar-S-methyl	0.000447316438986001	1
+Isoprocarb	Acibenzolar-S-methyl	0.0025004537341434332	2
+Linuron	Acibenzolar-S-methyl	0.0013359603869192334	6
+Metobromuron	Acibenzolar-S-methyl	0.00042776050842028554	4
+Monolinuron	Acibenzolar-S-methyl	0.0044533557839981875	6
+Pirimicarb	Acibenzolar-S-methyl	0.00015157986094048714	1
+Benalaxyl	Acibenzolar-S-methyl	0.0004238918588736443	1
+Boscalid	Acibenzolar-S-methyl	0.0006559498125107062	1
+Myclobutanil	Acibenzolar-S-methyl	0.02941092953203582	9
+Oxadixyl	Acibenzolar-S-methyl	0.005059917891576251	6
+Picoxystrobin	Acibenzolar-S-methyl	0.00048688062754743624	2
+Terbumeton	Acibenzolar-S-methyl	0.0025722019924966726	4
+Rotenone	Acibenzolar-S-methyl	0.00187080542261103	1
+Enilconazole	Acibenzolar-S-methyl	0.03565340976021997	6
+Acibenzolar-S-methyl	Acibenzolar-S-methyl	1.0	34
+Bupirimate	Acibenzolar-S-methyl	0.04266647318045118	3
+Buprofezin	Acibenzolar-S-methyl	0.003816697858011043	5
+Carboxin	Acibenzolar-S-methyl	0.000485903169206333	1
+Ethofumesate	Acibenzolar-S-methyl	0.009096654439736741	2
+Fenamidone	Acibenzolar-S-methyl	0.0022815011051092924	2
+Phenanthrene	Bupirimate	0.0011408022608690373	2
+Anthracene	Bupirimate	0.0013675869390337787	2
+Fluoranthene	Bupirimate	0.0005822991384068592	1
+Pyrene	Bupirimate	0.0006116884488868677	1
+para-Terphenyl	Bupirimate	0.00820426876559726	2
+2,3-Benzofluorene	Bupirimate	0.01643616085664876	1
+Indeno[1,2,3-cd]pyrene	Bupirimate	0.019566520426608218	3
+Dibenzanthracene	Bupirimate	0.01895236821118636	3
+Benzophenone	Bupirimate	0.015822689504649805	5
+4-Methylbenzophenone	Bupirimate	0.02513401812314624	5
+2,4,6-Tribromophenol	Bupirimate	0.04942958580494405	3
+2,6-Dichloro-4-nitroaniline	Bupirimate	0.004067451192005054	1
+1-Methylphenanthrene	Bupirimate	0.0010899262431745616	2
+Triclosan	Bupirimate	0.007645076092678377	6
+Drometrizole	Bupirimate	0.03389915256929906	5
+Enzacamene	Bupirimate	0.17065144056273399	31
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Bupirimate	0.03513807422649266	4
+Octrizole	Bupirimate	0.001773230889001396	2
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Bupirimate	0.00016244970849700938	1
+2,4,6-Trichlorobiphenyl	Bupirimate	0.00580666810495485	2
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Bupirimate	0.000109079039185685	1
+beta-Hexachlorocyclohexane	Bupirimate	0.08219851677297808	17
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Bupirimate	0.05366525414076457	13
+Lindane	Bupirimate	0.05417349428284349	13
+delta-Hexachlorocyclohexane	Bupirimate	0.05057107452676657	15
+epsilon-Hexachlorocyclohexane	Bupirimate	0.06250999344549128	14
+Pentachlorobenzene	Bupirimate	0.03725963560659005	4
+2,4'-Dichlorodiphenyldichloroethylene	Bupirimate	0.0008406629501247175	2
+2,4'-Dichlorodiphenyldichloroethane	Bupirimate	0.04401457066348426	12
+2,4'-Dichlorodiphenyltrichloroethane	Bupirimate	0.002517007879098467	2
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Bupirimate	0.042560001154847905	3
+2,4,4'-Trichlorobiphenyl	Bupirimate	0.005783080642084959	2
+2,2',4,5,5'-Pentachlorobiphenyl	Bupirimate	0.00046005505016307146	1
+2,3',4,4',5-Pentachlorobiphenyl	Bupirimate	0.0007111027168279183	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Bupirimate	0.00035438681116158397	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Bupirimate	0.08080468626921994	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Bupirimate	0.0002323416281407549	1
+2,2',5,5'-Tetrachlorobiphenyl	Bupirimate	0.0005450513313345102	1
+2,3',4,6-Tetrachlorobiphenyl	Bupirimate	0.0018633733723772024	2
+2,3',5',6-Tetrachlorobiphenyl	Bupirimate	0.0007093028538553828	1
+2,2',3,4',5-Pentachlorobiphenyl	Bupirimate	0.00042854999502191357	1
+2,3,3',4,5-Pentachlorobiphenyl	Bupirimate	0.0006039078618544999	1
+3,3',4,5,5'-Pentachlorobiphenyl	Bupirimate	0.0007286930874892002	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Bupirimate	0.00041088478431685824	1
+2,3,3',4,5,6-Hexachlorobiphenyl	Bupirimate	0.0012509662919911277	2
+2,3,3',4',5',6-Hexachlorobiphenyl	Bupirimate	0.0004034451895576494	1
+2,3,3',4',5,6-Hexachlorobiphenyl	Bupirimate	0.00042417025397102767	1
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Bupirimate	0.0002637480952731694	1
+cis-Prallethrin	Bupirimate	0.0013499037018827116	1
+trans-Prallethrin	Bupirimate	0.029832153926562608	17
+cis-Resmethrin	Bupirimate	0.025451170594617205	14
+trans-Resmethrin	Bupirimate	0.0003054262734405695	1
+cis-Tetramethrin	Bupirimate	7.272948542411912e-05	1
+trans-Tetramethrin	Bupirimate	0.00028660210775283905	1
+Bifenthrin	Bupirimate	0.0034254461099470722	4
+Fenpropathrin	Bupirimate	0.030873895064866968	20
+trans-Phenothrin	Bupirimate	0.00014547523904264391	1
+cis-Cyphenothrin	Bupirimate	0.043870912401929245	22
+Flucythrinate_isomer1	Bupirimate	0.0002998516431823665	1
+Flucythrinate_isomer2	Bupirimate	0.003377362729258015	5
+cis-Fenvalerate	Bupirimate	0.011682496181461832	4
+trans-Fenvalerate	Bupirimate	0.01525524249487704	9
+Deltamethrin	Bupirimate	0.016223236536714012	11
+Chlorpyrifos oxon	Bupirimate	0.02578655696790902	6
+lambda-Cyhalothrin	Bupirimate	0.0002407900761955769	1
+Tefluthrin	Bupirimate	0.026685635926931756	4
+Transfluthrin	Bupirimate	0.008057382363051523	8
+cis-Permethrin	Bupirimate	0.021367364800463463	9
+trans-Permethrin	Bupirimate	0.020983494743280397	8
+cis-Allethrin	Bupirimate	0.0008544447876733209	1
+trans-Allethrin	Bupirimate	0.013129974118259877	13
+cis-Cypermethrin_isomer1	Bupirimate	0.005075903567438036	5
+trans-Cypermethrin_isomer1	Bupirimate	0.006344892204618639	8
+cis-Cypermethrin_isomer2	Bupirimate	0.013222926626138847	12
+trans-Cypermethrin_isomer2	Bupirimate	0.008396518708330792	10
+cis-Cyfluthrin_isomer1	Bupirimate	0.019082769637682337	8
+trans-Cyfluthrin_isomer1	Bupirimate	0.011690336403062607	11
+cis-Cyfluthrin_isomer2	Bupirimate	0.01841938311642168	11
+trans-Cyfluthrin_Isomer2	Bupirimate	0.01363486486264033	9
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Bupirimate	0.012032231218809314	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Bupirimate	0.0025098965498823495	1
+Estragole	Bupirimate	0.08714303215187369	4
+Benzyl benzoate	Bupirimate	0.11176781714869997	4
+Benzyl cinnamate	Bupirimate	0.1335448307686227	8
+Benzyl salicylate	Bupirimate	0.005621622450354493	4
+Camphor	Bupirimate	0.07868451423587594	3
+Eucalyptol	Bupirimate	0.1193262509026703	3
+Limonene	Bupirimate	0.2844485523990927	4
+Isomethyl-alpha-ionone	Bupirimate	0.009298307472542119	4
+delta-Iraldeine	Bupirimate	0.00373662357381458	4
+Safrole	Bupirimate	0.011031410553469147	3
+Cashmeran	Bupirimate	0.22291138309203856	11
+Celestolide	Bupirimate	0.041003184051977164	9
+Phantolide	Bupirimate	0.025605078677037915	6
+Propham	Bupirimate	0.08264881024505241	4
+Thiobencarb	Bupirimate	0.0053280179295475735	6
+Isoprocarb	Bupirimate	0.02497918124819649	2
+Linuron	Bupirimate	0.2352467783639487	18
+Metobromuron	Bupirimate	0.050710701439935356	5
+Monolinuron	Bupirimate	0.0984755286224409	9
+Pirimicarb	Bupirimate	0.01763576266075145	4
+Benalaxyl	Bupirimate	0.08019477778972495	15
+Benzoximate	Bupirimate	0.013161125771438948	3
+Boscalid	Bupirimate	0.007343546411244261	6
+Myclobutanil	Bupirimate	0.2102072941771961	22
+Oxadixyl	Bupirimate	0.006685024772002079	11
+Picoxystrobin	Bupirimate	0.02834437899704071	14
+Piperonyl butoxide	Bupirimate	0.02903175663906652	14
+Terbumeton	Bupirimate	0.024081777120139848	6
+Rotenone	Bupirimate	0.0011973077904351979	2
+Enilconazole	Bupirimate	0.3574903996460703	11
+Acibenzolar-S-methyl	Bupirimate	0.04266647318045118	3
+Bupirimate	Bupirimate	1.0	57
+Buprofezin	Bupirimate	0.014674676618761708	19
+Carboxin	Bupirimate	0.011536577877768999	2
+Ethofumesate	Bupirimate	0.1079410688788675	23
+Fenamidone	Bupirimate	0.3391095176584686	16
+Perylene	Buprofezin	0.0016122911027146008	1
+Phenanthrene	Buprofezin	0.005482078217434605	2
+Anthracene	Buprofezin	0.00680636360303587	3
+Acenaphthene	Buprofezin	0.001958578817948621	2
+Fluoranthene	Buprofezin	0.009432792832204157	3
+Pyrene	Buprofezin	0.007400285815343239	3
+para-Terphenyl	Buprofezin	0.023644008937163653	5
+Benzo[b]naphtho[2,1-d]thiophene	Buprofezin	0.05357111767162448	1
+2,3-Benzofluorene	Buprofezin	0.0004853348891188344	1
+Benzofluoranthene	Buprofezin	0.004474549407931861	1
+Benzo(k)fluoranthene	Buprofezin	0.003095591935874004	1
+Indeno[1,2,3-cd]pyrene	Buprofezin	0.0018627184673931463	1
+Dibenzanthracene	Buprofezin	0.010331218772150185	3
+Benzophenone	Buprofezin	0.003020648798786029	4
+4-Methylbenzophenone	Buprofezin	0.0033367996063027694	2
+2,6-Dichloro-4-nitroaniline	Buprofezin	0.04065283493039296	5
+1-Methylphenanthrene	Buprofezin	0.0011725563522778407	2
+Triclosan	Buprofezin	0.002883319018340263	7
+Drometrizole	Buprofezin	0.1830886276643104	11
+Enzacamene	Buprofezin	0.05200002008940655	23
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Buprofezin	0.009394254135985929	8
+Octrizole	Buprofezin	0.014730534234454081	4
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Buprofezin	0.0002520419101409707	1
+beta-Hexachlorocyclohexane	Buprofezin	0.033010012158286195	21
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Buprofezin	0.03544177698289223	15
+Lindane	Buprofezin	0.04154416877352015	15
+delta-Hexachlorocyclohexane	Buprofezin	0.03787430822224006	13
+epsilon-Hexachlorocyclohexane	Buprofezin	0.0384063377464426	13
+2,4'-Dichlorodiphenyldichloroethylene	Buprofezin	5.08439531198571e-05	1
+2,4'-Dichlorodiphenyldichloroethane	Buprofezin	0.010227055999553793	10
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Buprofezin	0.00313722221881542	2
+2,3',4,4',5-Pentachlorobiphenyl	Buprofezin	0.0010668458433127643	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Buprofezin	0.00038864529247779303	1
+2,2',4,4',5,5'-Hexachlorobiphenyl	Buprofezin	0.00025988672930554003	1
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Buprofezin	0.00015680051055230344	1
+2,2',5,5'-Tetrachlorobiphenyl	Buprofezin	0.0004624734892415036	2
+2,3',5',6-Tetrachlorobiphenyl	Buprofezin	0.0004730054314827068	1
+cis-Prallethrin	Buprofezin	0.005383288119288846	4
+trans-Prallethrin	Buprofezin	0.05794797972382112	15
+cis-Resmethrin	Buprofezin	0.03535835570179961	27
+trans-Resmethrin	Buprofezin	7.680499228414228e-05	1
+cis-Tetramethrin	Buprofezin	0.0009284355178310872	3
+trans-Tetramethrin	Buprofezin	0.0018722091075352389	2
+Bifenthrin	Buprofezin	0.004245627396559782	3
+Fenpropathrin	Buprofezin	0.023087610645620156	17
+cis-Cyphenothrin	Buprofezin	0.030159481842583578	21
+trans-Cyphenothrin	Buprofezin	7.539842266288533e-05	1
+Flucythrinate_isomer1	Buprofezin	0.0037686495328358794	1
+Flucythrinate_isomer2	Buprofezin	0.0032430317530297488	1
+cis-Fenvalerate	Buprofezin	0.016072999615875296	9
+trans-Fenvalerate	Buprofezin	0.017389659432501883	14
+Deltamethrin	Buprofezin	0.05006851646920116	21
+Chlorpyrifos oxon	Buprofezin	0.010673281166499902	6
+Tefluthrin	Buprofezin	0.06369714605750054	8
+Transfluthrin	Buprofezin	0.024630112919304975	14
+cis-Permethrin	Buprofezin	0.00789966362003755	8
+trans-Permethrin	Buprofezin	0.008698905151640228	7
+cis-Allethrin	Buprofezin	0.0006903539890942449	3
+trans-Allethrin	Buprofezin	0.12126135725540077	12
+cis-Cypermethrin_isomer1	Buprofezin	0.056859377896756935	9
+trans-Cypermethrin_isomer1	Buprofezin	0.002112479499827068	5
+cis-Cypermethrin_isomer2	Buprofezin	0.023290505865315968	11
+trans-Cypermethrin_isomer2	Buprofezin	0.027944545464161544	17
+cis-Cyfluthrin_isomer1	Buprofezin	0.020809660700680608	8
+trans-Cyfluthrin_isomer1	Buprofezin	0.027290666142612652	13
+cis-Cyfluthrin_isomer2	Buprofezin	0.062070820557049565	13
+trans-Cyfluthrin_Isomer2	Buprofezin	0.056379104540522106	19
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Buprofezin	0.0010618340870860638	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Buprofezin	0.00018202787782330818	1
+Estragole	Buprofezin	0.03030136314390304	4
+Benzyl benzoate	Buprofezin	0.018308380986593067	3
+Benzyl cinnamate	Buprofezin	0.031112759381277583	5
+Camphor	Buprofezin	0.06572468606907257	5
+Eucalyptol	Buprofezin	0.008498571152159585	5
+Coumarin	Buprofezin	0.0874543725961517	5
+Limonene	Buprofezin	0.0494976047646462	6
+Isomethyl-alpha-ionone	Buprofezin	0.0482711146582623	12
+delta-Iraldeine	Buprofezin	0.01121134743565558	6
+Safrole	Buprofezin	0.007684052801681994	4
+Cashmeran	Buprofezin	0.051419794804441456	14
+Celestolide	Buprofezin	0.025974813048559094	13
+Phantolide	Buprofezin	0.031259727793914165	12
+Propham	Buprofezin	0.006377595614562137	2
+Propoxur	Buprofezin	0.13158342982426277	3
+Thiobencarb	Buprofezin	0.07046990151033236	6
+Isoprocarb	Buprofezin	0.0011562401860819814	2
+Linuron	Buprofezin	0.05152306966785904	19
+Metobromuron	Buprofezin	0.021168832217863164	9
+Monolinuron	Buprofezin	0.04405808356882292	8
+Pirimicarb	Buprofezin	0.009412328169609475	6
+Benalaxyl	Buprofezin	0.010270629545162361	10
+Benzoximate	Buprofezin	0.005724512691352124	6
+Boscalid	Buprofezin	0.16077339897947077	7
+Myclobutanil	Buprofezin	0.050248212191555675	23
+Oxadixyl	Buprofezin	0.13950999548122273	28
+Picoxystrobin	Buprofezin	0.19876674669894973	12
+Piperonyl butoxide	Buprofezin	0.036017468235979164	21
+Terbumeton	Buprofezin	0.10010519786837618	11
+Rotenone	Buprofezin	0.05864174832615211	11
+Enilconazole	Buprofezin	0.017040577457214903	15
+Acibenzolar-S-methyl	Buprofezin	0.003816697858011043	5
+Bupirimate	Buprofezin	0.014674676618761708	19
+Buprofezin	Buprofezin	1.0	81
+Carboxin	Buprofezin	0.019264087889285814	4
+Ethofumesate	Buprofezin	0.006130350456356002	8
+Fenamidone	Buprofezin	0.0166891482966783	15
+Phenanthrene	Carboxin	0.011701311096170848	3
+Anthracene	Carboxin	0.01239267758228088	3
+Fluoranthene	Carboxin	0.0022619165313401746	1
+Pyrene	Carboxin	0.0023760780727796753	1
+para-Terphenyl	Carboxin	0.009160998651685487	2
+Benzo[b]naphtho[2,1-d]thiophene	Carboxin	0.004757859005231351	2
+Benzophenone	Carboxin	0.0019384975260878115	1
+4-Methylbenzophenone	Carboxin	0.008703642638199748	2
+2,6-Dichloro-4-nitroaniline	Carboxin	0.0006060760445635622	1
+1-Methylphenanthrene	Carboxin	0.0005445103697426082	1
+Triclosan	Carboxin	0.02158480576043328	3
+Drometrizole	Carboxin	0.021231669873993095	4
+Enzacamene	Carboxin	0.028287493609696374	9
+1,2,7,9-Tetrachlorodibenzofuran	Carboxin	0.0007256884179627001	1
+2,4,6-Trichlorobiphenyl	Carboxin	0.0034831001628819825	3
+beta-Hexachlorocyclohexane	Carboxin	0.03668777462782617	8
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Carboxin	0.005534816688639103	5
+Lindane	Carboxin	0.006604266412839221	5
+delta-Hexachlorocyclohexane	Carboxin	0.005895091833996928	4
+epsilon-Hexachlorocyclohexane	Carboxin	0.005468895487496987	4
+Pentachlorobenzene	Carboxin	0.0011964134521663269	1
+2,4'-Dichlorodiphenyldichloroethylene	Carboxin	9.72027230594894e-05	1
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Carboxin	0.036589928563197024	2
+2,4,4'-Trichlorobiphenyl	Carboxin	0.0009787719577494058	1
+2,3',4,4',5-Pentachlorobiphenyl	Carboxin	0.0003862178465716639	1
+2,2',3,4,4',5'-Hexachlorobiphenyl	Carboxin	0.00014069675472033757	1
+2,2',5,5'-Tetrachlorobiphenyl	Carboxin	0.0004999688427652801	3
+2,3',5',6-Tetrachlorobiphenyl	Carboxin	0.00038347994221797545	2
+cis-Prallethrin	Carboxin	0.0009399953876080616	3
+trans-Prallethrin	Carboxin	0.0027450427367034	4
+trans-Resmethrin	Carboxin	0.00014562764143700175	1
+cis-Tetramethrin	Carboxin	0.000936832958897251	3
+Fenpropathrin	Carboxin	0.0018227410732616783	3
+trans-Phenothrin	Carboxin	0.0001091035001599609	1
+Deltamethrin	Carboxin	0.011437232049976065	4
+Chlorpyrifos oxon	Carboxin	0.0007804316819836678	3
+Transfluthrin	Carboxin	0.00033142364683485083	2
+cis-Permethrin	Carboxin	0.000355567455702137	1
+trans-Permethrin	Carboxin	0.00029101455875986924	1
+cis-Allethrin	Carboxin	0.010579586904047653	1
+trans-Allethrin	Carboxin	0.008474075327663514	3
+cis-Cypermethrin_isomer1	Carboxin	8.987329544749785e-05	1
+trans-Cypermethrin_isomer1	Carboxin	0.0006358427533817798	1
+cis-Cypermethrin_isomer2	Carboxin	0.0002719399874185579	2
+trans-Cypermethrin_isomer2	Carboxin	0.007981188249487193	6
+cis-Cyfluthrin_isomer2	Carboxin	0.0014272179770020378	2
+trans-Cyfluthrin_Isomer2	Carboxin	0.001305985629147412	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Carboxin	0.0027330265356946366	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Carboxin	0.0018712398604648658	2
+Estragole	Carboxin	0.00831638901819115	3
+Benzyl benzoate	Carboxin	0.008739485018691606	4
+Benzyl cinnamate	Carboxin	0.021593394995713014	8
+Camphor	Carboxin	0.0001694241029121043	2
+Eucalyptol	Carboxin	0.0019311932452006702	3
+Coumarin	Carboxin	0.00012897725386387557	1
+Limonene	Carboxin	0.006095515438480696	2
+Isomethyl-alpha-ionone	Carboxin	0.002006042449542631	2
+delta-Iraldeine	Carboxin	0.0011315089004701677	2
+Safrole	Carboxin	0.0007286648695300582	2
+Cashmeran	Carboxin	0.0050845328373032555	5
+Celestolide	Carboxin	0.03035927045106904	4
+Phantolide	Carboxin	0.029915461215431267	5
+Propham	Carboxin	0.00029695932607705686	1
+Thiobencarb	Carboxin	0.0008018324386801216	1
+Linuron	Carboxin	0.005072509722351495	9
+Metobromuron	Carboxin	0.0024276706943108114	3
+Monolinuron	Carboxin	0.0035846784505456394	4
+Pirimicarb	Carboxin	0.0011872192389577802	2
+Benalaxyl	Carboxin	0.012639834188143148	4
+Benzoximate	Carboxin	0.008372547562059214	4
+Boscalid	Carboxin	0.004609653039224778	1
+Butafenacil	Carboxin	0.01926867908587934	2
+Myclobutanil	Carboxin	0.006786611550508951	5
+Oxadixyl	Carboxin	0.03024599846819319	7
+Picoxystrobin	Carboxin	0.03915475632899445	3
+Piperonyl butoxide	Carboxin	0.00043402402950425476	1
+Terbumeton	Carboxin	0.003625081313329933	2
+Enilconazole	Carboxin	0.005271884306580018	4
+Acibenzolar-S-methyl	Carboxin	0.000485903169206333	1
+Bupirimate	Carboxin	0.011536577877768999	2
+Buprofezin	Carboxin	0.019264087889285814	4
+Carboxin	Carboxin	0.9999999999999996	17
+Ethofumesate	Carboxin	0.007640564541242704	3
+Fenamidone	Carboxin	0.002867840748348977	2
+Perylene	Ethofumesate	0.002652615111824328	1
+Acenaphthene	Ethofumesate	0.019061064319223945	2
+para-Terphenyl	Ethofumesate	0.047702185996013995	2
+Benzo[b]naphtho[2,1-d]thiophene	Ethofumesate	0.015865557769227955	2
+Benzofluoranthene	Ethofumesate	0.004857776988185384	1
+Benzo(k)fluoranthene	Ethofumesate	0.004001999015890093	1
+Indeno[1,2,3-cd]pyrene	Ethofumesate	0.026853097806534283	4
+Dibenzanthracene	Ethofumesate	0.046937164657672496	4
+Benzophenone	Ethofumesate	0.003577411274444052	2
+4-Methylbenzophenone	Ethofumesate	0.009870967110749751	2
+2,4,6-Tribromophenol	Ethofumesate	0.040875113166139176	3
+2,6-Dichloro-4-nitroaniline	Ethofumesate	0.01504617664864533	2
+Triclosan	Ethofumesate	0.017624773431759708	11
+Drometrizole	Ethofumesate	0.016982450075953583	4
+Enzacamene	Ethofumesate	0.18675414784563574	15
+Octrizole	Ethofumesate	0.00036434306612498395	1
+1,2,7,9-Tetrachlorodibenzofuran	Ethofumesate	0.004789924311349197	3
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Ethofumesate	0.0005636395815701312	1
+2,4,6-Trichlorobiphenyl	Ethofumesate	0.03384369964968796	9
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Ethofumesate	0.0010214355576870077	2
+beta-Hexachlorocyclohexane	Ethofumesate	0.07922514426146929	16
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Ethofumesate	0.02549601122828108	14
+Lindane	Ethofumesate	0.0271854837654889	16
+delta-Hexachlorocyclohexane	Ethofumesate	0.033012143587009386	18
+epsilon-Hexachlorocyclohexane	Ethofumesate	0.02779875521831152	15
+Pentachlorobenzene	Ethofumesate	0.043250559493766515	5
+2,4'-Dichlorodiphenyldichloroethylene	Ethofumesate	0.003095616709458623	5
+2,4'-Dichlorodiphenyldichloroethane	Ethofumesate	0.07507276547873777	13
+2,4'-Dichlorodiphenyltrichloroethane	Ethofumesate	0.0046951388622044924	4
+1,2,7,9-Tetrachlorodibenzo-p-dioxin	Ethofumesate	0.032963799076938756	3
+2,4,4'-Trichlorobiphenyl	Ethofumesate	0.038488124321124424	9
+2,2',4,5,5'-Pentachlorobiphenyl	Ethofumesate	0.0018189246683110586	2
+2,3',4,4',5-Pentachlorobiphenyl	Ethofumesate	0.0028402681909919765	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Ethofumesate	0.0038984881095892186	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Ethofumesate	0.0663460024179697	3
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Ethofumesate	0.0008061383383091081	1
+2,2',5,5'-Tetrachlorobiphenyl	Ethofumesate	0.007959497486693518	5
+2,3',4,6-Tetrachlorobiphenyl	Ethofumesate	0.012907605412617965	6
+2,3',5',6-Tetrachlorobiphenyl	Ethofumesate	0.006855340958446637	4
+2,2',3,4',5-Pentachlorobiphenyl	Ethofumesate	0.001848819859420678	2
+2,3,3',4,5-Pentachlorobiphenyl	Ethofumesate	0.0027138858900585504	2
+3,3',4,5,5'-Pentachlorobiphenyl	Ethofumesate	0.0030914565931732373	2
+2,3',4,4',5',6-Hexachlorobiphenyl	Ethofumesate	0.0028843126221772047	3
+2,3,3',4,5,6-Hexachlorobiphenyl	Ethofumesate	0.0037623721073201757	3
+2,3,3',4',5',6-Hexachlorobiphenyl	Ethofumesate	0.0028659464666977367	3
+2,3,3',4',5,6-Hexachlorobiphenyl	Ethofumesate	0.002469763900585462	2
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Ethofumesate	0.0009151070041004416	1
+cis-Prallethrin	Ethofumesate	0.1107515398999193	21
+trans-Prallethrin	Ethofumesate	0.019419082590888044	20
+cis-Resmethrin	Ethofumesate	0.05709016637373399	9
+trans-Resmethrin	Ethofumesate	7.229946821543246e-05	1
+cis-Tetramethrin	Ethofumesate	0.03214626486385592	4
+trans-Tetramethrin	Ethofumesate	0.03139181669471074	5
+Bifenthrin	Ethofumesate	0.0024520565737196796	4
+Fenpropathrin	Ethofumesate	0.023345001211028622	19
+cis-Phenothrin	Ethofumesate	0.0009623574180419156	2
+trans-Phenothrin	Ethofumesate	6.829930089123796e-05	1
+cis-Cyphenothrin	Ethofumesate	0.015416116200632587	11
+Flucythrinate_isomer2	Ethofumesate	0.00048226623966979396	2
+cis-Fenvalerate	Ethofumesate	0.004238945942819365	3
+trans-Fenvalerate	Ethofumesate	0.00528990458242641	6
+Deltamethrin	Ethofumesate	0.0016532132300030049	3
+Chlorpyrifos oxon	Ethofumesate	0.03008805733732632	10
+Tefluthrin	Ethofumesate	0.010162821087072343	4
+Transfluthrin	Ethofumesate	0.029157306058932218	12
+cis-Permethrin	Ethofumesate	0.025355745529664703	10
+trans-Permethrin	Ethofumesate	0.0265397848335148	9
+cis-Allethrin	Ethofumesate	0.015675867922882645	14
+trans-Allethrin	Ethofumesate	0.01652021189677433	17
+cis-Cypermethrin_isomer1	Ethofumesate	0.013583544672975737	9
+trans-Cypermethrin_isomer1	Ethofumesate	0.003910802994271649	7
+cis-Cypermethrin_isomer2	Ethofumesate	0.011514274385631943	9
+trans-Cypermethrin_isomer2	Ethofumesate	0.011392140739981982	7
+cis-Cyfluthrin_isomer1	Ethofumesate	0.061345238857155066	4
+trans-Cyfluthrin_isomer1	Ethofumesate	0.05211529208643984	6
+cis-Cyfluthrin_isomer2	Ethofumesate	0.007261506514689489	6
+trans-Cyfluthrin_Isomer2	Ethofumesate	0.0010150525477232038	4
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Ethofumesate	0.008162864613404874	3
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Ethofumesate	0.0027788573537559235	1
+Estragole	Ethofumesate	0.0048181099895277975	1
+Benzyl benzoate	Ethofumesate	0.19986348315921174	5
+Benzyl cinnamate	Ethofumesate	0.1491782060681677	12
+Benzyl salicylate	Ethofumesate	0.02612806912539224	6
+Camphor	Ethofumesate	0.0003202690777058269	1
+Eucalyptol	Ethofumesate	0.0009642642186282878	1
+Limonene	Ethofumesate	0.015567679611989524	1
+Isomethyl-alpha-ionone	Ethofumesate	0.007556052698811984	2
+Safrole	Ethofumesate	0.004007333370239634	2
+Cashmeran	Ethofumesate	0.021883793502946777	6
+Celestolide	Ethofumesate	0.0004947004137277796	2
+Phantolide	Ethofumesate	0.0010110333887924853	3
+Iprovalicarb isomer 2	Ethofumesate	0.0007152441327478331	1
+Propham	Ethofumesate	0.0008694461863730297	1
+Propoxur	Ethofumesate	0.0007975915751840642	1
+Thiobencarb	Ethofumesate	0.041373446740237185	6
+Isoprocarb	Ethofumesate	0.000849016367431184	1
+Linuron	Ethofumesate	0.1164944277710488	27
+Metobromuron	Ethofumesate	0.013509973424897055	10
+Monolinuron	Ethofumesate	0.03985367849716299	8
+Pirimicarb	Ethofumesate	0.0012060403391046337	3
+Benalaxyl	Ethofumesate	0.11935916738712983	12
+Benzoximate	Ethofumesate	0.0019639190156446325	4
+Boscalid	Ethofumesate	0.0013748628337669718	5
+Butafenacil	Ethofumesate	0.0317854774013463	1
+Myclobutanil	Ethofumesate	0.1558977110222132	19
+Oxadixyl	Ethofumesate	0.014345386694957156	8
+Picoxystrobin	Ethofumesate	0.015208293160793463	7
+Piperonyl butoxide	Ethofumesate	0.004975840661608583	4
+Terbumeton	Ethofumesate	0.028830083229516423	5
+Rotenone	Ethofumesate	0.0012552816488229767	4
+Enilconazole	Ethofumesate	0.21426428394497732	19
+Acibenzolar-S-methyl	Ethofumesate	0.009096654439736741	2
+Bupirimate	Ethofumesate	0.1079410688788675	23
+Buprofezin	Ethofumesate	0.006130350456356002	8
+Carboxin	Ethofumesate	0.007640564541242704	3
+Ethofumesate	Ethofumesate	0.9999999999999988	48
+Fenamidone	Ethofumesate	0.021945212693018183	14
+Perylene	Fenamidone	0.003528882271834487	1
+Phenanthrene	Fenamidone	0.015071423169004209	4
+Anthracene	Fenamidone	0.01752672237557547	4
+Acenaphthene	Fenamidone	0.0012278672124513919	1
+Fluoranthene	Fenamidone	0.02457732872594147	3
+Pyrene	Fenamidone	0.028089820111006143	3
+para-Terphenyl	Fenamidone	0.020559718677529624	5
+Benzo[b]naphtho[2,1-d]thiophene	Fenamidone	0.005829674957204082	3
+2,3-Benzofluorene	Fenamidone	0.0015946384059203665	2
+Benzofluoranthene	Fenamidone	0.010535580085179396	2
+Benzo(k)fluoranthene	Fenamidone	0.007238048072503043	2
+Indeno[1,2,3-cd]pyrene	Fenamidone	0.004927768302894852	2
+Dibenzanthracene	Fenamidone	0.0071872334678916685	2
+Benzophenone	Fenamidone	0.07913720198135349	3
+4-Methylbenzophenone	Fenamidone	0.06304990188039904	5
+2,4,6-Tribromophenol	Fenamidone	0.006318930777064041	3
+2,6-Dichloro-4-nitroaniline	Fenamidone	0.07368259593632372	6
+1-Methylphenanthrene	Fenamidone	0.008442291915136306	5
+Triclosan	Fenamidone	0.00699968309054316	7
+Drometrizole	Fenamidone	0.07019719341011542	9
+Enzacamene	Fenamidone	0.2398882344714446	20
+2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	Fenamidone	0.0229385340033579	6
+Octrizole	Fenamidone	0.01487726657821838	6
+2,2',3,4,5,5',6-Heptachlorobiphenyl	Fenamidone	0.004929592584065554	5
+2,4,6-Trichlorobiphenyl	Fenamidone	0.014094580531893271	3
+2,2',3,3',4,5',6,6'-Octachlorobiphenyl	Fenamidone	0.005184721153651502	3
+beta-Hexachlorocyclohexane	Fenamidone	0.02402038383021682	7
+alpha-1,2,3,4,5,6-Hexachlorocyclohexane	Fenamidone	0.005598808948450314	8
+Lindane	Fenamidone	0.006086228481598814	7
+delta-Hexachlorocyclohexane	Fenamidone	0.005641055153174164	7
+epsilon-Hexachlorocyclohexane	Fenamidone	0.0059533976604853696	8
+Pentachlorobenzene	Fenamidone	0.0012026254671697182	1
+Hexachlorobenzene	Fenamidone	0.00481561807356803	1
+2,4'-Dichlorodiphenyldichloroethylene	Fenamidone	0.0008733064074341988	3
+2,4'-Dichlorodiphenyldichloroethane	Fenamidone	0.02926724665280256	9
+2,4'-Dichlorodiphenyltrichloroethane	Fenamidone	0.03973174515467047	4
+2,4,4'-Trichlorobiphenyl	Fenamidone	0.0017110803566769432	2
+2,2',4,5,5'-Pentachlorobiphenyl	Fenamidone	0.0004537488222312789	1
+2,3',4,4',5-Pentachlorobiphenyl	Fenamidone	0.0008768839784626263	2
+2,2',3,4,4',5'-Hexachlorobiphenyl	Fenamidone	0.002078720093069269	3
+2,2',4,4',5,5'-Hexachlorobiphenyl	Fenamidone	0.15068343708487614	5
+2,2',3,4,4',5,5'-Heptachlorobiphenyl	Fenamidone	0.004534614144447201	6
+2,2',5,5'-Tetrachlorobiphenyl	Fenamidone	0.0005040922793645043	2
+2,3',4,6-Tetrachlorobiphenyl	Fenamidone	0.0006132574916066991	2
+2,3',5',6-Tetrachlorobiphenyl	Fenamidone	0.0006023439826045464	2
+2,2',3,4',5-Pentachlorobiphenyl	Fenamidone	0.0009962252275582525	2
+3,3',4,5,5'-Pentachlorobiphenyl	Fenamidone	0.0007132215414105701	1
+2,3',4,4',5',6-Hexachlorobiphenyl	Fenamidone	0.003941192991095589	3
+2,3,3',4,5,6-Hexachlorobiphenyl	Fenamidone	0.0032602230184353796	4
+2,3,3',4',5',6-Hexachlorobiphenyl	Fenamidone	0.003902911013387605	3
+2,3,3',4',5,6-Hexachlorobiphenyl	Fenamidone	0.0028816112771112476	3
+2,3,3',4',5,5',6-Heptachlorobiphenyl	Fenamidone	0.004129652769687335	4
+cis-Prallethrin	Fenamidone	0.02063893548098056	6
+trans-Prallethrin	Fenamidone	0.0636896775821581	18
+cis-Resmethrin	Fenamidone	0.004385623187808619	8
+trans-Resmethrin	Fenamidone	0.0037438584101095406	3
+cis-Tetramethrin	Fenamidone	0.01457741637519401	10
+trans-Tetramethrin	Fenamidone	0.01998288532279959	5
+Bifenthrin	Fenamidone	0.016943871184680423	3
+Fenpropathrin	Fenamidone	0.020485320040871696	12
+cis-Phenothrin	Fenamidone	6.285139330345371e-05	1
+cis-Cyphenothrin	Fenamidone	0.01577650392972678	12
+Flucythrinate_isomer1	Fenamidone	0.011702041332335697	2
+Flucythrinate_isomer2	Fenamidone	0.010479081997924272	3
+cis-Fenvalerate	Fenamidone	0.0026839418346610074	4
+trans-Fenvalerate	Fenamidone	0.005168753640460431	7
+Deltamethrin	Fenamidone	0.02538556396055245	8
+Chlorpyrifos oxon	Fenamidone	0.008017165415374613	6
+lambda-Cyhalothrin	Fenamidone	0.004129170239233964	2
+Tefluthrin	Fenamidone	0.048329475132303006	9
+Transfluthrin	Fenamidone	0.00434534268029665	5
+cis-Permethrin	Fenamidone	0.0336080987239482	12
+trans-Permethrin	Fenamidone	0.037158313842249	12
+cis-Allethrin	Fenamidone	0.029034992247889045	6
+trans-Allethrin	Fenamidone	0.08565057856307288	16
+cis-Cypermethrin_isomer1	Fenamidone	0.10145493598365102	13
+trans-Cypermethrin_isomer1	Fenamidone	0.018538092241168595	9
+cis-Cypermethrin_isomer2	Fenamidone	0.09931273097453466	12
+trans-Cypermethrin_isomer2	Fenamidone	0.06070353397555056	14
+cis-Cyfluthrin_isomer1	Fenamidone	0.002741342514267584	9
+trans-Cyfluthrin_isomer1	Fenamidone	0.00460623189175496	6
+cis-Cyfluthrin_isomer2	Fenamidone	0.013560322081058994	12
+trans-Cyfluthrin_Isomer2	Fenamidone	0.012723588396856826	11
+1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	Fenamidone	0.0014932550806373572	2
+1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	Fenamidone	0.007463259062288398	4
+Estragole	Fenamidone	0.1412047674540015	8
+Benzyl benzoate	Fenamidone	0.003501755080485208	3
+Benzyl cinnamate	Fenamidone	0.01046473315565069	5
+Benzyl salicylate	Fenamidone	0.0003965607968942006	1
+Camphor	Fenamidone	0.20590013512001082	7
+Eucalyptol	Fenamidone	0.35784239189966305	8
+Coumarin	Fenamidone	0.04127530460264906	3
+Limonene	Fenamidone	0.4549680796955883	5
+Isomethyl-alpha-ionone	Fenamidone	0.023153444567903744	5
+delta-Iraldeine	Fenamidone	0.014791952326994103	7
+Safrole	Fenamidone	0.033972430110607105	7
+Cashmeran	Fenamidone	0.3711542904483082	10
+Celestolide	Fenamidone	0.03604508634054142	6
+Phantolide	Fenamidone	0.04706388584812521	6
+Propham	Fenamidone	0.058857146107057945	5
+Thiobencarb	Fenamidone	0.001747548159513367	5
+Isoprocarb	Fenamidone	0.044272293314883686	3
+Linuron	Fenamidone	0.04061042591948574	11
+Metobromuron	Fenamidone	0.052801064317870655	8
+Monolinuron	Fenamidone	0.03570076858640123	5
+Pirimicarb	Fenamidone	0.09776996663893509	6
+Benalaxyl	Fenamidone	0.04001833146441783	15
+Benzoximate	Fenamidone	0.0014714555648693989	4
+Boscalid	Fenamidone	0.0004504195432699507	4
+Myclobutanil	Fenamidone	0.11173292584219889	10
+Oxadixyl	Fenamidone	0.00309658302518114	7
+Picoxystrobin	Fenamidone	0.011345966685709261	11
+Piperonyl butoxide	Fenamidone	0.015934410043558587	7
+Terbumeton	Fenamidone	0.014135762445538736	5
+Rotenone	Fenamidone	0.001702586530993099	3
+Enilconazole	Fenamidone	0.0021231289122006507	7
+Acibenzolar-S-methyl	Fenamidone	0.0022815011051092924	2
+Bupirimate	Fenamidone	0.3391095176584686	16
+Buprofezin	Fenamidone	0.0166891482966783	15
+Carboxin	Fenamidone	0.002867840748348977	2
+Ethofumesate	Fenamidone	0.021945212693018183	14
+Fenamidone	Fenamidone	0.9999999999999996	47
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_match/inchi_key_inner.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 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"retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, 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Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 1, 2, 3, 4, 5, 6], "col": [0, 1, 2, 3, 4, 5, 6], "data": [[true, true], [true, true], [true, true], [true, true], [true, true], [true, true], [true, true]], "dtype": [["MetadataMatch_smiles_equal_match", "|b1"], ["MetadataMatch_inchikey_equal_match", "|b1"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_match/inner_join_ri_20.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 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\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_match/left_join_ri_20.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
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6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true, true], [true, true], [true, true], [true, true], [true, true], [true, false], [true, false], [true, true], [true, false], [true, false], [true, true], [true, false], [true, true], [true, false], [true, true]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"], ["MetadataMatch_retention_index_difference_20.0_f0", "|b1"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_match/ri_match_60.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_match/smiles.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 1, 2, 3, 4, 5, 6], "col": [0, 1, 2, 3, 4, 5, 6], "data": [[true], [true], [true], [true], [true], [true], [true]], "dtype": [["MetadataMatch_smiles_equal_match", "|b1"]]}
\ No newline at end of file
--- a/test-data/scores.json	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/scores.json	Tue Jun 27 14:29:16 2023 +0000
@@ -1,1 +1,24885 @@
-{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "32", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "peaks_json": [[73.0841293753643, 962537.0], [92.9922681974622, 25809589.0], [93.5236243719193, 7832508.0], [93.9918503397022, 4037554.0], [94.9892593290089, 9273560.0], [102.528897846033, 5258508.0], [103.032878700634, 5618676.0], [106.048287181011, 17919228.0], [116.082937025519, 19358163.0], [116.088997408008, 2749072817.0], [116.093789141941, 21174548.0], [117.085953932526, 5958559.0], [117.088526521735, 137197201.0], [117.09226575013, 144026411.0], [117.095343138483, 3078493.0], [118.085738968471, 93658275.0], [118.091857064635, 7792967.0], [118.095506285782, 3082221.0], [120.088840757968, 158124.0], [129.052817882804, 2757896.0], [144.047597981883, 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+        [
+            0.011724486347817179,
+            1
+        ],
+        [
+            0.0008085012704977344,
+            4
+        ],
+        [
+            0.029922492670291914,
+            5
+        ],
+        [
+            0.038162164733655454,
+            10
+        ],
+        [
+            0.02721712700818484,
+            2
+        ],
+        [
+            0.01604776148430577,
+            4
+        ],
+        [
+            0.004643459359286748,
+            1
+        ],
+        [
+            0.06028384723921053,
+            5
+        ],
+        [
+            0.010182216968476942,
+            2
+        ],
+        [
+            0.015514294506382824,
+            7
+        ],
+        [
+            0.006159930050479137,
+            1
+        ],
+        [
+            0.16161703455381496,
+            6
+        ],
+        [
+            0.0040750621823237455,
+            1
+        ],
+        [
+            0.00035959474689346225,
+            1
+        ],
+        [
+            0.004410365100501621,
+            1
+        ],
+        [
+            0.19629045559553993,
+            7
+        ],
+        [
+            2.183361903331013e-05,
+            1
+        ],
+        [
+            0.00874020096442854,
+            6
+        ],
+        [
+            0.05339849611313036,
+            3
+        ],
+        [
+            0.07241757799207088,
+            9
+        ],
+        [
+            1.0,
+            57
+        ],
+        [
+            0.1532083156483457,
+            9
+        ],
+        [
+            0.07254436753789326,
+            7
+        ],
+        [
+            0.001955368426994351,
+            2
+        ],
+        [
+            0.0025872639272902275,
+            4
+        ],
+        [
+            0.0013204445873728583,
+            1
+        ],
+        [
+            0.0038473569260636577,
+            2
+        ],
+        [
+            2.3474291172828106e-05,
+            1
+        ],
+        [
+            0.0026965131583056297,
+            1
+        ],
+        [
+            0.006365332254288743,
+            5
+        ],
+        [
+            0.00029988255581130476,
+            1
+        ],
+        [
+            0.007912892888665144,
+            1
+        ],
+        [
+            0.0010730602771333662,
+            1
+        ],
+        [
+            0.016989615322438187,
+            9
+        ],
+        [
+            0.003161355905982341,
+            3
+        ],
+        [
+            0.0016932596421780554,
+            4
+        ],
+        [
+            0.12277955682638493,
+            2
+        ],
+        [
+            0.0010876843418038634,
+            2
+        ],
+        [
+            0.006154982701162679,
+            6
+        ],
+        [
+            0.008208323843919407,
+            3
+        ],
+        [
+            0.0022656923270095238,
+            1
+        ],
+        [
+            0.00024388889524274332,
+            1
+        ],
+        [
+            0.02730466120239496,
+            3
+        ],
+        [
+            0.0006430820485323683,
+            1
+        ],
+        [
+            0.020922814133647005,
+            2
+        ],
+        [
+            0.02997880004616917,
+            1
+        ],
+        [
+            0.012077049920079725,
+            1
+        ],
+        [
+            0.002011546918083829,
+            1
+        ],
+        [
+            0.01644817444407394,
+            3
+        ],
+        [
+            0.034476184479167796,
+            3
+        ],
+        [
+            0.01192804514810923,
+            2
+        ],
+        [
+            0.0008393606283062712,
+            1
+        ],
+        [
+            0.008295825799065532,
+            1
+        ],
+        [
+            0.004505223629535381,
+            3
+        ],
+        [
+            0.1532083156483457,
+            9
+        ],
+        [
+            1.0,
+            43
+        ]
+    ],
+    "dtype": [
+        [
+            "CosineGreedy_score",
+            "<f8"
+        ],
+        [
+            "CosineGreedy_matches",
+            "<i8"
+        ]
+    ]
+}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/rcx_exposome_pesticides_subset.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,151 @@
+NAME: Acephate
+SCANNUMBER: 1161
+RETENTIONTIME: 1.232997
+PRECURSORMZ: 184.0194
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H10NO3PS
+INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
+INCHI: 
+SMILES: COP(=O)(N=C(O)C)SC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+90.09368	1128
+93.11512	1241
+95.10279	1118
+101.31465	1152
+102.90688	1322
+103.98039	1201
+112.01607	12289
+112.99994	38027
+115.00399	1634
+124.98121	922
+128.97701	9208
+132.57193	1350
+135.84808	1428
+142.99275	16419
+147.94205	1750
+173.5094	2353
+
+NAME: Carbaryl
+SCANNUMBER: 2257
+RETENTIONTIME: 5.259445
+PRECURSORMZ: 202.0863
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H11NO2
+INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1cccc2)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 1
+145.06491	1326147	"Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
+
+NAME: Dicrotophos
+SCANNUMBER: 1516
+RETENTIONTIME: 2.025499
+PRECURSORMZ: 238.0844
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H16NO5P
+INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+112.074	102027
+112.07591	9070987	"Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
+127.01563	3230337	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+193.02605	7897744	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+238.08437	2973124	"Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"
+
+NAME: Dimethoate
+SCANNUMBER: 1865
+RETENTIONTIME: 2.866696
+PRECURSORMZ: 230.0072
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO3PS2
+INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=S)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+88.0219	548446	"Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
+124.98233	183861	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
+142.99275	722053	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
+156.95422	80792	"Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
+170.97	1426256	"Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
+197.98123	240915	"Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
+198.96501	5415933	"Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
+230.00722	497851	"Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"
+
+NAME: Dimethomorph
+SCANNUMBER: 3852
+RETENTIONTIME: 7.060486
+PRECURSORMZ: 388.1316
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H22NO4Cl
+INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+114.05532	468862	"Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
+125.01571	886745	"Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+138.99484	4138370	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+155.0705	425164	"Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
+165.05519	15513399	"Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
+165.06543	350695
+195.08057	386226	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+215.0262	490061	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
+223.07544	702025	"Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
+227.02576	230514	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
+229.04225	216308	"Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
+235.07555	241142	"Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
+238.09914	1323577	"Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
+242.04929	2449236
+243.02142	891584	"Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
+257.03726	578874	"Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
+258.04443	3232295
+266.0943	358273	"Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
+270.04492	608851
+273.06772	3866006	"Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
+286.03912	483547
+301.06311	4060551	"Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/rcx_gc-ei_ms_subset.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,288 @@
+NAME: Phenanthrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1832.9
+PRECURSORMZ: 178.0775
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+74.01508	137808	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02295	278714	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03075	608417	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+87.02295	304266	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03076	497050	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03857	441168	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.01511	150478
+150.04633	868927
+151.05415	546351	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.0619	2275502
+153.06528	276320
+169.06468	272559
+174.04636	365846
+175.05423	272039	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.062	3370523	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06982	1751846	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.0775	13724432	"Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"
+179.08078	2250119
+180.08412	138203
+
+NAME: Anthracene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1844.4
+PRECURSORMZ: 178.07754
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+74.0151	117371	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	245305	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03077	632686	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+87.02297	236214	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03078	347832	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.0386	507288	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	130861	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+126.04636	128356
+149.04478	126331
+150.04637	641829
+151.05415	403195	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06195	1369833
+153.06534	175290
+169.06471	228827
+174.04639	255716
+175.05423	198784	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.06204	2563053	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06984	1182037	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07754	11002398	"Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
+179.08081	1778803
+180.08418	132922
+
+NAME: Fluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2102.7
+PRECURSORMZ: 202.07756
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+75.02299	112456	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+87.02298	183640	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03079	367434	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+99.02296	124952	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03078	376079
+101.03863	381288	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+150.04642	86059
+174.04634	246963
+176.06194	141676	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+198.0464	244370
+199.05429	285767	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06207	1958890
+201.06982	1103710	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07756	8104188	"Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"
+203.08084	1377015
+204.08421	98067
+219.08043	186623
+
+NAME: Pyrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2154.5
+PRECURSORMZ: 202.07759
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+87.02299	147113	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.0308	305149	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+99.02298	137042	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.0308	508914
+101.03864	472094	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+101.54032	82430
+150.04637	80741
+174.04631	212706
+198.04643	262925
+199.05429	295144	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06209	1960712
+201.06982	1270466	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07759	7974712	"Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"
+203.08086	1335645
+204.0843	121774
+219.08044	182944
+
+NAME: para-Terphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2207.5
+PRECURSORMZ: 230.10886
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14
+INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+88.03077	233962	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+101.03861	353544	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+113.03854	437845	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+115.05423	690291	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+128.062	293046	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+151.05412	266397	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06195	961184
+153.06976	409346	"Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True"
+176.06192	232793	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+189.06972	408734	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+200.0619	342984
+201.06986	238974	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07758	1292332
+203.08093	374439
+213.06973	256631	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+215.08548	1220866	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.08881	217320
+224.062	181393
+226.07771	1503774
+227.08588	1198323	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
+228.09344	2885510
+229.10123	1791323
+230.10886	17890056	"Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
+231.11214	3536976
+232.11542	320231
+
+NAME: Benzo[b]naphtho[2,1-d]thiophene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2419.3
+PRECURSORMZ: 234.04965
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10S
+INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
+INCHI: 
+SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 23
+91.05425	49130	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.52686	61653
+94.53469	76638
+104.01679	126871
+116.01675	112547
+117.02459	99108
+162.04623	54491
+163.05408	136418	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06198	56321
+187.05406	273349	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06189	200750
+189.06969	453336	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07306	77884
+200.06189	135620
+201.06973	74692	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07758	425058
+203.08086	72058
+226.07762	63460
+232.03409	769638
+233.04245	382457	"Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S"
+234.04965	4404102	"Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"
+235.05304	725574
+236.04547	251450
+
+NAME: 2,3-Benzofluorene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2257.5
+PRECURSORMZ: 216.09326
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12
+INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+93.52689	122035
+94.53471	241743
+95.03638	42130
+105.52688	47526
+106.53471	171653
+107.03639	60004
+107.5425	180288
+108.03385	97471
+163.05414	68194	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+187.05412	167183	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06201	86262
+189.06975	239421	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07321	37778
+211.05426	117044	"Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
+212.06215	60813
+213.0699	808499	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+214.07317	202222
+215.0855	3634570	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.09326	2535030	"Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
+217.09671	444170
+218.09999	37976
--- a/test-data/similarity/scores_test1_out.json	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/similarity/scores_test1_out.json	Tue Jun 27 14:29:16 2023 +0000
@@ -1,1 +1,1 @@
-{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C001", "retention_time": 38.74, "retention_index": null, "peaks_json": [[138.9121, 10186226.0], [148.9337, 1008656.0], [175.0641, 26780143.0], [186.1095, 2675456.0], [196.8658, 21390430.0], [198.8647, 21688594.0], [200.8848, 7742528.0], [206.9034, 26130980.0], [216.9205, 32607700.0], [234.0134, 2550129.0], [254.8252, 23747536.0], [256.8215, 31377637.0], [258.8237, 15532799.0], [266.8652, 9805546.0], [268.8537, 3090354.0], [306.9914, 3169316.0], [312.7841, 10051801.0], [316.7777, 10734168.0], [322.8157, 6317648.0], [324.9549, 8619910.0], [334.849, 4178412.0], [342.8093, 3285552.0], [349.9455, 2050695.0], [350.9875, 6150799.0], [351.941, 1965882.0], [366.8281, 3253770.0], [370.7418, 9765463.0], [372.7383, 19374863.0], [382.8218, 12815572.0], [384.8177, 8311500.0], [392.7685, 10913351.0], [413.2664, 3965867.0], [426.7772, 5431633.0], [428.7834, 8554675.0], [434.7287, 9943329.0], [436.8161, 3705247.0], [440.7322, 10603010.0], [442.7401, 8271752.0], [450.7016, 8762673.0], [460.7076, 4528973.0], [462.7862, 2123666.0], [484.7242, 4273989.0], [486.7743, 4886062.0], [488.6825, 12267966.0], [492.744, 7662344.0], [494.8953, 7188793.0], [498.8794, 6811405.0], [500.8484, 6520691.0], [502.7832, 3567833.0], [510.763, 4989757.0], [518.7415, 4243468.0], [546.6093, 7177067.0], [550.6949, 6104789.0], [566.5977, 5171811.0], [612.6927, 2005587.0], [676.6436, 1982714.0], [800.4451, 2792137.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C002", "retention_time": 520.25, "retention_index": null, "peaks_json": [[131.1733, 1971789.0], [267.2688, 6103973.0], [279.0196, 1946255.0], [289.6491, 46498377.0], [301.1565, 15185412.0], [309.1649, 18045974.0], [310.1623, 295359836.0], [311.1658, 13124727.0], [312.0296, 38757284.0], [330.6757, 12666597.0], [525.375, 1073323842.0], [526.3783, 181668883.0], [527.3812, 23642795.0], [551.3321, 111616808.0], [552.3348, 28340614.0], [553.3314, 2609936.0], [562.3269, 7538206.0], [578.2905, 7578406.0], [619.3008, 4742103.0], [624.296, 11790213.0], [813.5403, 25060147.0], [814.5336, 5865975.0], [955.1171, 2322927.0], [1047.7378, 150394804.0], [1048.7399, 90978863.0], [1049.7432, 29946438.0], [1050.7453, 6807767.0], [1069.7158, 5074652.0], [1074.1979, 3402288.0], [1075.1968, 33352763.0], [1076.2004, 10417953.0], [1101.6535, 2023916.0], [1206.3127, 3738816.0], [1216.8041, 4439324.0], [1217.807, 3565334.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C003", "retention_time": 483.67, "retention_index": null, "peaks_json": [[265.2529, 11366224.0], [266.2564, 1420444.0], [279.6362, 29849749.0], [280.6546, 8848921.0], [288.6414, 202172046.0], [378.2093, 15309961.0], [379.1966, 2902366.0], [522.3565, 4089569222.0], [523.354, 1201714423.0], [549.3267, 63300808.0], [576.2749, 7386007.0], [577.3074, 2354251.0], [617.2778, 2323470.0], [625.4543, 4040374.0], [796.9808, 13576738.0], [797.9841, 6368973.0], [809.9883, 12596682.0], [810.9916, 6601055.0], [1043.7028, 144351468.0], [1044.7068, 83271854.0], [1045.706, 27998321.0], [1046.7131, 6505178.0], [1058.1594, 20718345.0], [1059.1626, 6608764.0], [1071.1639, 15461047.0], [1072.1671, 5096642.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "24", "compound_name": "C004", "retention_time": 473.48, "retention_index": null, "peaks_json": [[124.1405, 6517662.0], [170.2437, 1237313.0], [275.6336, 28001849.0], [296.147, 190395687.0], [482.3247, 145772322.0], [483.3283, 36245876.0], [496.34, 12577588056.0], [497.3442, 3337125302.0], [498.3462, 532285213.0], [499.3493, 68176083.0], [770.964, 49250157.0], [771.9675, 22666873.0], [783.9721, 9839299.0], [784.9749, 3622908.0], [949.6233, 8009033.0], [950.6274, 3674694.0], [991.6726, 1420557258.0], [992.6749, 763118028.0], [993.6787, 239161906.0], [994.6801, 53549573.0], [1017.6897, 168186952.0], [1018.6656, 120599518.0], [1019.6555, 57647644.0], [1020.6591, 12469103.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "20", "compound_name": "C005", "retention_time": 41.72, "retention_index": null, "peaks_json": [[218.1386, 14009249.0], [337.0623, 88672453.0], [338.0654, 8770055.0], [353.0361, 37061354.0], [359.0443, 48435582.0], [360.0459, 5025128.0], [375.018, 29159485.0], [376.0216, 2740193.0], [381.0261, 13522755.0], [396.9999, 10317665.0], [417.0027, 13822994.0], [418.9966, 4386311.0], [432.9764, 9779399.0], [438.9851, 11307111.0], [440.9796, 3364168.0], [454.9592, 9820452.0], [456.9603, 3774845.0], [470.9263, 3632486.0], [512.8989, 4072570.0], [572.871, 3485486.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "19", "compound_name": "C006", "retention_time": 452.08, "retention_index": null, "peaks_json": [[265.6196, 4371245.0], [274.6257, 21694276.0], [290.6256, 9704443.0], [471.1945, 2160605.0], [484.3311, 5283943.0], [494.3249, 803829845.0], [495.3278, 207959661.0], [516.3076, 24092471.0], [542.3239, 193323900.0], [543.3276, 55501736.0], [987.6411, 7453650.0], [988.6455, 3739523.0], [1001.658, 11852076.0], [1037.6578, 7076912.0], [1061.6562, 9417442.0], [1062.6592, 5657208.0], [1087.6715, 34676828.0], [1088.6773, 21466528.0], [1089.682, 9948820.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 2083491.0], [213.039588698474, 3950087.0], [213.998834302427, 1664182.0], [248.988380501455, 23053112.0], [251.037178293, 10860752.0], [265.054817014529, 3722747.0], [265.089588392487, 3283162.0], [283.099929585291, 13668779.0], [313.053040045895, 8388200.0], [329.031653006854, 6682061.0], [341.157248840923, 18181095.0], [385.022947628725, 6484159.0], [399.075287615392, 4270821.0], [401.053681557414, 30562249.0], [401.124275228471, 4559258.0], [403.051400482668, 5874830.0], [415.106669687654, 54985895.0], [416.107049345269, 18386437.0], [417.104122333661, 8837789.0], [476.073864807294, 4515967.0], [489.124198650628, 43332063.0], [535.10922525834, 9870959.0], [536.110887614382, 4207959.0], [550.163296442538, 12203065.0], [551.161445828019, 6205283.0], [564.146181690587, 6031009.0], [609.130287444605, 3608658.0], [623.183150220198, 13681871.0], [638.166995588673, 2404616.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "102", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "peaks_json": [[78.7781680742475, 2556976.0], [82.0287864194648, 8611959.0], [85.0104542195255, 4745054.0], [92.0495708428228, 5241931.0], [95.0491933558967, 2316015.0], [96.0078464060989, 4720367.0], [99.0260585452107, 42333146.0], [100.025652771381, 2210104.0], [100.029460129111, 1981052.0], [101.005418898448, 6144105.0], [101.02272083003, 3343084.0], [106.894747495922, 3789804.0], [108.892716700199, 4700928.0], [108.910416566696, 4697413.0], [110.908317235236, 3641673.0], [111.026121150586, 7898189.0], [113.034483087363, 1496932.0], [116.02876233702, 10183471.0], [119.015881013881, 1977959.0], [120.04434550515, 4465533.0], [125.034561908395, 2616569.0], [125.041780188163, 5642602.0], [126.036944910833, 5772477.0], [128.076372883456, 5931740.0], [136.941645253989, 15500747.0], [138.000329453771, 4425123.0], [138.939672935419, 14601520.0], [140.065140977456, 18496952.0], [142.044407303719, 9098154.0], [144.053483905356, 7606120.0], [145.067857890803, 7879741.0], [148.039287263976, 7328850.0], [153.036553916572, 14858551.0], [153.047854996355, 18125030.0], [156.059954180827, 5934059.0], [159.065697727649, 7272776.0], [167.06348032557, 99885797.0], [168.047501694808, 12449580.0], [168.068381413815, 19985484.0], [169.042872715042, 111801595.0], [170.045964437299, 9501453.0], [170.069851541155, 17765150.0], [171.039411915043, 2980892.0], [171.04718236227, 9542984.0], [177.039637442155, 5983921.0], [181.042632909891, 3502669.0], [183.058412555312, 14609802.0], [184.090614336983, 12693765.0], [185.073952424469, 56878550.0], [187.05314814224, 24897096.0], [187.070922888834, 7169841.0], [196.065548645302, 32801154.0], [201.076259513554, 6881178.0], [202.082996186392, 9963473.0], [203.091832141757, 11700196.0], [209.037561708176, 19568054.0], 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[346.973191534072, 1590963.0], [382.97408022551, 1514772.0], [386.969422084375, 2096957.0], [402.964369782575, 1172149.0], [493.152823320977, 2513229.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C012", "retention_time": 687.83, "retention_index": 4134.613095, "peaks_json": [[78.0419846383593, 1742200.0], [79.0497716096318, 1893817.0], [85.0284186196566, 2191757.0], [121.046741626167, 6162741.0], [142.078087888737, 3381352.0], [192.997735629267, 9539743.0], [195.029110650825, 3772846.0], [205.016711322548, 5926636.0], [207.066696618797, 3714385.0], [209.098935410027, 6173585.0], [213.05754958053, 13341991.0], [219.06802937228, 2601724.0], [253.016653119059, 43935840.0], [269.047850642358, 4644691.0], [271.027137265637, 6759639.0], [281.085992168442, 2140320.0], [284.047997947258, 8403825.0], [311.073606748707, 3371803.0], [313.113777264345, 2391990.0], [325.985953604199, 8513850.0], [327.03525664153, 49155384.0], [328.035343658, 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[401.984326631505, 5585170.0], [402.98179623463, 3562508.0], [416.036473280551, 7221552.0], [417.033665098569, 4129234.0], [417.087073648909, 1945166.0], [418.994970709551, 2648178.0], [430.088321970134, 10765018.0], [431.085366629672, 6887942.0], [473.09370665615, 2502410.0], [475.002854889036, 2969642.0], [475.14184210128, 30625723.0], [477.070907310139, 2271450.0], [489.055479984185, 1973511.0], [503.107930410573, 2407435.0], [549.092119293556, 2513579.0], [552.160354111203, 1673065.0], [565.143723544965, 3485979.0], [610.132183060405, 1997085.0], [625.181479977537, 3872339.0], [697.202597429349, 2820429.0]]}], "n_row": 6, "n_col": 51, "row": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5], "col": [1, 2, 10, 11, 12, 13, 15, 18, 20, 21, 22, 25, 32, 35, 36, 39, 40, 46, 47, 1, 2, 6, 12, 18, 20, 24, 25, 31, 33, 34, 36, 38, 39, 41, 42, 43, 44, 45, 49, 27, 30, 6, 10, 19, 21, 22, 31, 38, 1, 2, 5, 14, 15, 18, 20, 21, 22, 23, 24, 27, 40, 43, 49, 50, 28, 38], "data": [[0.0018399092347892974, 1], [0.0003737432507248734, 2], [0.002261095921649124, 1], [0.0006772781844061508, 1], [0.005210287483991151, 3], [0.0011367653250466707, 1], [0.0005519181707221115, 1], [0.0019222675998802402, 1], [0.006361969507425509, 2], [0.020274153669902494, 3], [0.017517104899474972, 1], [0.011955078756829818, 2], [0.011381869280662654, 2], [0.040543958124585944, 1], [0.0008178767212134002, 1], [0.005670274191001168, 1], [0.017313471143856486, 2], [0.0008514601258333194, 1], [0.026334935904595114, 1], [0.00039771420418687587, 1], [4.920409691033264e-05, 1], [0.0013688419859179705, 1], [0.0012932520287310416, 1], [0.0010350795213821488, 1], [0.005220131896413382, 2], [0.00041700791188063903, 2], [0.00042911042717726856, 3], [0.00810426228305399, 1], [0.0017914424466763802, 1], [0.000558207243274732, 1], [3.0727899170534577e-06, 1], [0.001200605516845171, 1], [0.016205568468406192, 3], [0.0003490131371939824, 1], [0.0012777731679730743, 1], [1.5186307992169529e-05, 1], [0.0009349245322469299, 3], [0.0002621230171312692, 1], [0.0004253169742294291, 1], [6.58229030248094e-05, 1], [2.446654442400292e-05, 1], [2.158432356442278e-05, 1], [1.042176430293052e-06, 1], [1.0756853043872807e-05, 2], [1.0328107820449307e-06, 1], [0.0011763296355585277, 1], [0.0015107038247838176, 2], [0.0005521035532025616, 1], [0.006960910397590913, 1], [0.008227393532896343, 3], [0.003108683139316554, 1], [0.007409589227651824, 1], [0.09234973475736206, 1], [0.022252246905890102, 4], [0.019737608617704024, 1], [0.00031096878396815933, 1], [0.0345091397314379, 1], [0.11775324981062069, 1], [0.28004814632763314, 3], [0.026281168576484135, 1], [0.0018303163274005687, 1], [0.0008172798650456041, 1], [0.06035755813969004, 3], [0.011673031727211581, 2], [1.9721604555814565e-05, 1], [0.00039664571613187715, 1]], "dtype": [["CosineGreedy_score", "<f8"], ["CosineGreedy_matches", "<i8"]]}
\ No newline at end of file
--- a/test-data/similarity/scores_test2_out.json	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/similarity/scores_test2_out.json	Tue Jun 27 14:29:16 2023 +0000
@@ -1,1 +1,1 @@
-{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "collision_energy": "", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "collision_energy": "", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "collision_energy": "", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "collision_energy": "", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "collision_energy": "", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "inchi": "", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "collision_energy": "", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "collision_energy": "", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "collision_energy": "", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "collision_energy": "", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "collision_energy": "", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "collision_energy": "", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "collision_energy": "", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "collision_energy": "", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "collision_energy": "", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "collision_energy": "", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "collision_energy": "", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "collision_energy": "", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "collision_energy": "", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "collision_energy": "", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "collision_energy": "", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "collision_energy": "", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "collision_energy": "", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "collision_energy": "", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "collision_energy": "", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "collision_energy": "", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "collision_energy": "", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "collision_energy": "", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "collision_energy": "", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "collision_energy": "", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "collision_energy": "", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "collision_energy": "", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "collision_energy": "", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "collision_energy": "", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "collision_energy": "", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "collision_energy": "", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "collision_energy": "", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "collision_energy": "", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "collision_energy": "", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "collision_energy": "", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "collision_energy": "", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "collision_energy": "", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "collision_energy": "", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "collision_energy": "", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "collision_energy": "", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "collision_energy": "", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "collision_energy": "", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "collision_energy": "", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "collision_energy": "", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "collision_energy": "", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "collision_energy": "", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "collision_energy": "", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "collision_energy": "", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "collision_energy": "", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "collision_energy": "", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "collision_energy": "", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "collision_energy": "", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "collision_energy": "", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "collision_energy": "", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "collision_energy": "", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "collision_energy": "", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "collision_energy": "", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "collision_energy": "", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "collision_energy": "", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "collision_energy": "", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "collision_energy": "", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "collision_energy": "", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "collision_energy": "", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "collision_energy": "", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "collision_energy": "", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "collision_energy": "", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "collision_energy": "", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "collision_energy": "", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "collision_energy": "", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "collision_energy": "", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "collision_energy": "", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "collision_energy": "", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "collision_energy": "", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "collision_energy": "", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "collision_energy": "", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "collision_energy": "", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "collision_energy": "", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "collision_energy": "", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "collision_energy": "", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "collision_energy": "", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "collision_energy": "", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "collision_energy": "", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "collision_energy": "", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "collision_energy": "", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "collision_energy": "", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "collision_energy": "", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "collision_energy": "", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "collision_energy": "", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "collision_energy": "", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "collision_energy": "", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "collision_energy": "", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "collision_energy": "", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "collision_energy": "", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "collision_energy": "", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "collision_energy": "", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "collision_energy": "", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "collision_energy": "", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "collision_energy": "", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "collision_energy": "", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "collision_energy": "", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "collision_energy": "", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "collision_energy": "", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "collision_energy": "", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "collision_energy": "", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "collision_energy": "", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "collision_energy": "", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "collision_energy": "", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "collision_energy": "", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "collision_energy": "", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "collision_energy": "", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "collision_energy": "", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "collision_energy": "", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "collision_energy": "", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "collision_energy": "", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "collision_energy": "", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "collision_energy": "", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "collision_energy": "", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "collision_energy": "", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "collision_energy": "", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "collision_energy": "", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "collision_energy": "", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "collision_energy": "", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "collision_energy": "", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "collision_energy": "", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "collision_energy": "", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "collision_energy": "", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "collision_energy": "", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "collision_energy": "", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "collision_energy": "", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "collision_energy": "", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "collision_energy": "", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "collision_energy": "", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "collision_energy": "", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "collision_energy": "", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "collision_energy": "", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "collision_energy": "", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "collision_energy": "", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "collision_energy": "", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "collision_energy": "", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": 6.570995, "precursor_mz": 301.1185, "collision_energy": "", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 2083491.0], [213.039588698474, 3950087.0], [213.998834302427, 1664182.0], [248.988380501455, 23053112.0], [251.037178293, 10860752.0], [265.054817014529, 3722747.0], [265.089588392487, 3283162.0], [283.099929585291, 13668779.0], [313.053040045895, 8388200.0], [329.031653006854, 6682061.0], [341.157248840923, 18181095.0], [385.022947628725, 6484159.0], [399.075287615392, 4270821.0], [401.053681557414, 30562249.0], [401.124275228471, 4559258.0], [403.051400482668, 5874830.0], [415.106669687654, 54985895.0], [416.107049345269, 18386437.0], [417.104122333661, 8837789.0], [476.073864807294, 4515967.0], [489.124198650628, 43332063.0], [535.10922525834, 9870959.0], [536.110887614382, 4207959.0], [550.163296442538, 12203065.0], [551.161445828019, 6205283.0], [564.146181690587, 6031009.0], [609.130287444605, 3608658.0], [623.183150220198, 13681871.0], [638.166995588673, 2404616.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "102", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "peaks_json": [[78.7781680742475, 2556976.0], [82.0287864194648, 8611959.0], [85.0104542195255, 4745054.0], [92.0495708428228, 5241931.0], [95.0491933558967, 2316015.0], [96.0078464060989, 4720367.0], [99.0260585452107, 42333146.0], [100.025652771381, 2210104.0], [100.029460129111, 1981052.0], [101.005418898448, 6144105.0], [101.02272083003, 3343084.0], [106.894747495922, 3789804.0], [108.892716700199, 4700928.0], [108.910416566696, 4697413.0], [110.908317235236, 3641673.0], [111.026121150586, 7898189.0], [113.034483087363, 1496932.0], [116.02876233702, 10183471.0], [119.015881013881, 1977959.0], [120.04434550515, 4465533.0], [125.034561908395, 2616569.0], [125.041780188163, 5642602.0], [126.036944910833, 5772477.0], [128.076372883456, 5931740.0], [136.941645253989, 15500747.0], [138.000329453771, 4425123.0], [138.939672935419, 14601520.0], [140.065140977456, 18496952.0], 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[0.0, 0], [0.002265272552324613, 1], [0.0, 0], [0.000234866112352408, 1], [0.0009646911431102235, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0001427118212822249, 1], [0.0015640758643172626, 1], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.027845060459883365, 1], [0.0005869184307697094, 1], [0.0, 0], [0.0, 0], [0.002177606309783109, 1], [0.0011879375171201744, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.00024257932792313028, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.029015752159248828, 1], [0.012882620708157606, 1], [0.09087822963404141, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.016369110194600803, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0009837491848604097, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0010871277430062854, 1], [0.006379222433724256, 2], [0.0, 0], [0.0, 0], [0.07844880045683728, 1], [0.003552995338630374, 1], [0.00675497126450081, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.020492592767589624, 1], [0.0004882302811255579, 1], [0.03692178564115823, 1], [0.0, 0], [0.0, 0], [0.05107327151527259, 1], [0.0, 0], [0.0013454548424030402, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.00023077527573114648, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0034920044529350115, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.05588674606358348, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.10402095547417871, 1], [0.004711174266112351, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]]]}
\ No newline at end of file
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES 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[["CosineGreedy_score", "<f8"], ["CosineGreedy_matches", "<i8"]]}
\ No newline at end of file
--- a/test-data/similarity/scores_test3_out.json	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/similarity/scores_test3_out.json	Tue Jun 27 14:29:16 2023 +0000
@@ -1,1 +1,1 @@
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\ No newline at end of file
--- a/test-data/similarity/scores_test4_out.json	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/similarity/scores_test4_out.json	Tue Jun 27 14:29:16 2023 +0000
@@ -1,1 +1,1 @@
-{"__Scores__": true, "similarity_function": {"__Similarity__": "NeutralLossesCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0, "ignore_peaks_above_precursor": true}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "collision_energy": "70eV", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 1589715.0], [113.13237, 1360232.0], [118.06498, 7179476.0], [119.06025, 1747935.0], [121.01054, 6952288.0], [129.04457, 2381139.0], [130.06502, 2036222.0], [131.06024, 1694144.0], [132.05687, 5223785.0], [133.06467, 1497173.0], [146.05989, 1635793.0], [162.03708, 6358848.0], [163.03226, 2270290.0], [180.0806, 5085106.0], [191.06355, 1931709.0], [194.09631, 2147028.0], [195.09154, 2761186.0], [206.07457, 32152276.0], [207.07802, 3378894.0], [209.10724, 7216709.0], [210.11507, 16279203.0], [211.11832, 2385281.0], [223.08647, 7150340.0], [237.10208, 73182472.0], [238.10997, 95774784.0], [239.11317, 16036299.0], [240.11644, 1359291.0], [253.06654, 1780430.0], [268.09, 129797872.0], [269.09351, 20215544.0], [270.08588, 6998940.0], [283.11356, 8692036.0], [284.11704, 1569478.0], [311.10815, 1417036.0]]}], "queries": null, "scores": [[[1.0, 16], [0.7594055481290253, 6], [0.7816811045895042, 6], [0.5690164471890379, 5], [0.8546237198996057, 7], [0.8185192159559384, 5], [0.7343454316376467, 7], 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[0.0028816112771112476, 3], [0.004129652769687335, 4], [0.02063893548098056, 6], [0.0636896775821581, 18], [0.004385623187808619, 8], [0.0037438584101095406, 3], [0.01457741637519401, 10], [0.01998288532279959, 5], [0.016943871184680423, 3], [0.020485320040871696, 12], [6.285139330345371e-05, 1], [0.0, 0], [0.01577650392972678, 12], [0.0, 0], [0.011702041332335697, 2], [0.010479081997924272, 3], [0.0026839418346610074, 4], [0.005168753640460431, 7], [0.02538556396055245, 8], [0.008017165415374613, 6], [0.004129170239233964, 2], [0.048329475132303006, 9], [0.00434534268029665, 5], [0.0336080987239482, 12], [0.037158313842249, 12], [0.029034992247889045, 6], [0.08565057856307288, 16], [0.10145493598365102, 13], [0.018538092241168595, 9], [0.09931273097453466, 12], [0.06070353397555056, 14], [0.002741342514267584, 9], [0.00460623189175496, 6], [0.013560322081058994, 12], [0.012723588396856826, 11], [0.0014932550806373572, 2], [0.007463259062288398, 4], [0.1412047674540015, 8], [0.003501755080485208, 3], [0.01046473315565069, 5], [0.0003965607968942006, 1], [0.20590013512001082, 7], [0.35784239189966305, 8], [0.04127530460264906, 3], [0.4549680796955883, 5], [0.023153444567903744, 5], [0.014791952326994103, 7], [0.033972430110607105, 7], [0.3711542904483082, 10], [0.03604508634054142, 6], [0.04706388584812521, 6], [0.0, 0], [0.058857146107057945, 5], [0.0, 0], [0.0, 0], [0.001747548159513367, 5], [0.044272293314883686, 3], [0.04061042591948574, 11], [0.052801064317870655, 8], [0.03570076858640123, 5], [0.09776996663893509, 6], [0.04001833146441783, 15], [0.0014714555648693989, 4], [0.0004504195432699507, 4], [0.0, 0], [0.11173292584219889, 10], [0.00309658302518114, 7], [0.011345966685709261, 11], [0.015934410043558587, 7], [0.014135762445538736, 5], [0.001702586530993099, 3], [0.0021231289122006507, 7], [0.0022815011051092924, 2], [0.3391095176584686, 16], [0.0166891482966783, 15], [0.002867840748348977, 2], [0.021945212693018183, 14], [0.9999999999999996, 47]]]}
\ No newline at end of file
+{"__Scores__": true, "is_symmetric": true, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 1589715.0], [113.13237, 1360232.0], [118.06498, 7179476.0], [119.06025, 1747935.0], [121.01054, 6952288.0], [129.04457, 2381139.0], [130.06502, 2036222.0], [131.06024, 1694144.0], [132.05687, 5223785.0], [133.06467, 1497173.0], [146.05989, 1635793.0], [162.03708, 6358848.0], [163.03226, 2270290.0], [180.0806, 5085106.0], [191.06355, 1931709.0], [194.09631, 2147028.0], [195.09154, 2761186.0], [206.07457, 32152276.0], [207.07802, 3378894.0], [209.10724, 7216709.0], [210.11507, 16279203.0], [211.11832, 2385281.0], [223.08647, 7150340.0], [237.10208, 73182472.0], [238.10997, 95774784.0], [239.11317, 16036299.0], [240.11644, 1359291.0], [253.06654, 1780430.0], [268.09, 129797872.0], [269.09351, 20215544.0], [270.08588, 6998940.0], [283.11356, 8692036.0], [284.11704, 1569478.0], [311.10815, 1417036.0]]}], "queries": 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\ No newline at end of file
--- a/test-data/similarity/scores_test5_out.json	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/similarity/scores_test5_out.json	Tue Jun 27 14:29:16 2023 +0000
@@ -1,1 +1,1 @@
-{"__Scores__": true, "similarity_function": {"__Similarity__": "ModifiedCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "collision_energy": "70eV", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 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"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 1589715.0], [113.13237, 1360232.0], [118.06498, 7179476.0], [119.06025, 1747935.0], [121.01054, 6952288.0], [129.04457, 2381139.0], [130.06502, 2036222.0], [131.06024, 1694144.0], [132.05687, 5223785.0], [133.06467, 1497173.0], [146.05989, 1635793.0], [162.03708, 6358848.0], [163.03226, 2270290.0], [180.0806, 5085106.0], [191.06355, 1931709.0], [194.09631, 2147028.0], [195.09154, 2761186.0], [206.07457, 32152276.0], [207.07802, 3378894.0], [209.10724, 7216709.0], [210.11507, 16279203.0], [211.11832, 2385281.0], [223.08647, 7150340.0], [237.10208, 73182472.0], [238.10997, 95774784.0], [239.11317, 16036299.0], [240.11644, 1359291.0], [253.06654, 1780430.0], [268.09, 129797872.0], [269.09351, 20215544.0], [270.08588, 6998940.0], [283.11356, 8692036.0], [284.11704, 1569478.0], [311.10815, 1417036.0]]}], "queries": 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\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/scores_test6_out.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.08595400000002", "peak_comments": {"252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07765, 0.3282529462971431], [252.09323, 1.0], [253.09656, 0.20573802940517583]]}, {"scannumber": "-1", "ionmode": "positive", 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"peaks_json": [[200.06207, 0.24171329687810797], [201.06982, 0.13619007851249254], [202.07756, 1.0], [203.08084, 0.16991400002073]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "201.070314", "peak_comments": {"201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[200.06209, 0.24586618300447716], [201.06982, 0.1593118347095168], [202.07759, 1.0], [203.08086, 0.1674850452279656]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "229.101584", "peak_comments": {"230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[228.09344, 0.16129127823859243], [229.10123, 0.10012953564818355], [230.10886, 1.0], [231.11214, 0.19770625648125417]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "233.04237400000002", "peak_comments": {"189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[189.06969, 0.1029349456483978], [232.03409, 0.17475480813114683], [234.04965, 1.0], [235.05304, 0.1647495902683453]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "215.085984", "peak_comments": {"213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[213.0699, 0.22244694695658634], [215.0855, 1.0], [216.09326, 0.6974772806686899], [217.09671, 0.12220702861686526]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086004", "peak_comments": {"252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07774, 0.16408889585996975], [252.09328, 1.0], [253.0966, 0.21782901689787487]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086014", "peak_comments": {"252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07776, 0.2373279132072469], [252.09329, 1.0], [253.09663, 0.22118424891906946]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "275.086044", "peak_comments": {"276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[274.07782, 0.1848049460710129], [276.09332, 1.0], [277.09662, 0.23443844640251768]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.101704", "peak_comments": {"278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[276.09341, 0.14738610147244272], [278.10898, 1.0], [279.11237, 0.23543160277239075]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "359.613904", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[75.02293, 0.12994231777661247], [138.99445, 0.4297087286075225], [140.9915, 0.24845306764551653], [163.05411, 0.1322972779711112], [199.03062, 0.14037278924536398], [251.00234, 1.0], [252.99939, 0.6253229727797112]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "181.06509400000002", "peak_comments": {"77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[77.03854, 0.5977960128191091], [95.04913, 0.15671766719607563], [105.03347, 1.0], [181.06461, 0.5904672143379225], [182.07237, 0.6576681937374738]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "195.08060400000002", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[77.03848, 0.13951122747024472], [91.05412, 0.3212464408280555], [105.03339, 0.15718655223648126], [119.04899, 1.0], [181.06439, 0.596836383968807], [196.08788, 0.1726476214143585]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.765304", "peak_comments": {"140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[91.05424, 0.12901407531457712], [93.0699, 0.39657558528477704], [107.0855, 0.13358718047226248], [140.93335, 0.3495021204196636], [142.93132, 0.33903574676003734], [220.85945, 0.10965662403082953], [222.85744, 0.1729354647790803], [249.84448, 0.16940514033039683], [251.84236, 0.10406595476734717], [327.77258, 0.32630136214157196], [329.77054, 1.0], [331.76843, 0.9368398256197722], [333.76639, 0.3088559227125945]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.95685400000002", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[72.98383, 0.1138224732877912], [81.0698, 0.15770056051847958], [96.98386, 0.368135838150289], [113.13227, 0.10627955859169733], [123.9947, 0.6418374496409178], [125.99171, 0.23429015589420213], [132.96051, 0.1574597127342792], [134.95746, 0.11198327202662463], [147.97133, 0.22133911368015413], [149.96834, 0.158116570327553], [159.97116, 0.23778244876510773], [161.96817, 0.12724426344368542], [169.10082, 0.1908937642319145], [175.9661, 1.0], [177.96314, 0.5540265370467683], [205.96413, 0.5544425468558416], [207.96118, 0.35856761254160097]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "191.08586400000002", "peak_comments": {"165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[165.06982, 0.19283412821144894], [189.06987, 0.4226930634367428], [190.07762, 0.24139300375152878], [191.0854, 0.8124474980164376], [192.09314, 1.0], [193.09648, 0.15084141884356528]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "286.943464", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "24", "peaks_json": [[73.04685, 0.15816850513503233], [74.01516, 0.1252852795739825], [75.02615, 0.14224039558767593], [79.0543, 0.12675922403955878], [85.99185, 0.16914225941422595], [87.04412, 0.12811905667554202], [108.98403, 0.1194370483073412], [113.98679, 0.16752567516165842], [114.99461, 0.2743723849372385], [145.96848, 0.44968619246861924], [147.96553, 0.3611449220235831], [155.04933, 0.1308672499049068], [189.01002, 0.12139596804868771], [218.01298, 0.7255135032331685], [219.01636, 0.12110117915557246], [220.01001, 0.299201217192849], [251.97409, 0.16856219094712818], [252.98207, 0.26340813997717766], [253.97113, 0.12531380753138074], [254.97897, 0.18220806390262456], [287.95074, 1.0], [289.94778, 0.9450076074553062], [290.95123, 0.14381894256371244], [291.94488, 0.24106124001521492]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.082524", "peak_comments": {"154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[154.06519, 0.12029637550824271], [167.07303, 0.10978550169456537], [168.08078, 0.21080630178661167], [196.07574, 0.12338601742449751], [224.08197, 0.10177629029774606], [225.0898, 1.0], [226.09306, 0.15135353726774808]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "253.15938400000002", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "47", "peaks_json": [[77.03863, 0.10750379130130198], [79.0543, 0.12754096794608988], [91.05433, 0.26903710897851796], [93.07002, 0.14613526089327436], [95.08562, 0.1446684949827451], [105.06999, 0.4102984082505085], [106.0778, 0.1765154259193657], [108.09341, 0.11665266903631291], [115.05432, 0.5723412131368093], [116.06212, 0.13786405448328842], [117.06991, 0.10415630112286205], [119.08562, 0.138090935506084], [128.06213, 1.0], [129.06993, 0.39532227056159025], [141.06995, 0.4838994081191563], [142.07779, 0.2048178384209081], [143.0856, 0.4794692576214112], [144.08899, 0.10577233086417788], [145.06488, 0.1487065791516242], [148.0883, 0.1420135889791548], [149.09615, 0.2396460656044389], [152.06206, 0.15114853542329232], [153.0699, 0.23051509952912236], [154.07773, 0.16321701368848837], [155.08554, 0.9447285985519418], [156.08894, 0.1968252578283904], [157.06482, 0.42341969406885244], [165.06993, 0.23625877173778922], [167.08554, 0.1359455167115785], [168.09334, 0.17194198214406547], [169.10121, 0.7571218749129295], [170.10907, 0.39231510191734364], [171.08046, 0.3553573774145912], [172.0883, 0.19704815848236498], [181.10112, 0.15646829835252535], [183.11685, 0.5642292214796623], [184.12019, 0.15269888907906207], [196.12472, 0.12664140459254955], [197.09608, 0.16433549732718233], [198.14032, 0.13762125198520894], [211.11182, 0.14884390187594781], [211.14821, 0.559430886865977], [212.11972, 0.17141458327528628], [226.17166, 0.20477604454828785], [239.14314, 0.5064223250926431], [254.16666, 0.7362627521066102], [255.16995, 0.14387640158737108]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.152944", "peak_comments": {"286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[286.07428, 0.15667368831992712], [342.13669, 1.0], [343.14023, 0.1996039136905972], [344.13367, 0.3198490480102153], [357.16022, 0.159671581823949]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.192004", "peak_comments": {"252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[252.11322, 1.0], [253.11659, 0.1670269056972615]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "302.893754", "peak_comments": {"170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[170.99954, 0.19919000508114892], [240.93722, 0.29709477837223897], [242.93437, 0.2828107720357474], [303.90103, 0.7789640433989897], [304.90427, 0.10288131033864363], [305.8981, 1.0], [306.90143, 0.12576441402397107], [307.89508, 0.46875093403473117]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797564", "peak_comments": {"356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "21", "peaks_json": [[125.96446, 0.11282658898725292], [126.96298, 0.1199426027777634], [160.93324, 0.13390558087955035], [161.93175, 0.23494918241727158], [162.93025, 0.12158276979540167], [251.92938, 0.35280837640712015], [253.92644, 0.3996574793168213], [255.92352, 0.1306959585663802], [321.86697, 0.491777606459947], [323.86395, 1.0], [325.86102, 0.6214128891947315], [327.85797, 0.19367768217322992], [356.83582, 0.224406237118825], [358.83295, 0.47524141154394733], [360.82993, 0.37889927718822597], [362.827, 0.10215084362533826], [391.80484, 0.3062645411757807], [393.80176, 0.7375525810640907], [395.7988, 0.7633709830136646], [397.79581, 0.39858128139988513], [399.79297, 0.12039964195723148]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95354400000002", "peak_comments": {"151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[150.04637, 0.22973341862993868], [151.05412, 0.1124176398547218], [186.02303, 0.7829112525582804], [187.02635, 0.10474341635793466], [188.02004, 0.25713584178008586], [220.99202, 0.10210375606350011], [255.96082, 1.0], [256.9642, 0.14152387093300553], [257.95782, 0.9481686568268648], [258.96121, 0.12526467156016707], [259.9549, 0.30203451651377566]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.75883400000004", "peak_comments": {"425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[143.94353, 0.19917683692724733], [155.08545, 0.17406773422757627], [165.06982, 0.11842331263254445], [167.08545, 0.10563069247352032], [169.10109, 0.4058375056230976], [177.91374, 0.15695306977314818], [179.9108, 0.2274249426005877], [181.10103, 0.10125548434588039], [183.11674, 0.29783547254467807], [190.1676, 0.4896651847005007], [197.13242, 0.11088573281376884], [199.14803, 0.18079266689645906], [214.87974, 0.10051352756632334], [225.16374, 0.2224999853945516], [226.16644, 0.15015978360567625], [281.22656, 0.11646851941648312], [285.89044, 0.19120109365597743], [287.88751, 0.2607399704385724], [289.88458, 0.12792737002611454], [309.2576, 0.2491695342030391], [337.289, 0.11788583213081807], [355.82809, 0.28559376989992347], [357.82507, 0.5160099083362057], [359.82217, 0.3801103003464412], [361.81924, 0.10720983355630985], [365.3201, 0.16967091003627993], [425.76611, 0.10762696516308444], [427.76276, 0.8192248596416407], [428.76608, 0.11426543357734169], [429.75974, 1.0], [431.75684, 0.6385268360509204], [433.7536, 0.14203798585024158]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "511.63823399999995", "num_peaks": "10", "peaks_json": [[234.84367, 0.43369352460900384], [236.84068, 0.6650499295086983], [238.83771, 0.44043433768188295], [240.83473, 0.13064329351758183], [269.81265, 0.5226724328502642], [271.80963, 1.0], [273.80661, 0.7510671782837015], [275.80356, 0.33307352323284967], [331.80939, 0.1291652453726816], [333.80643, 0.10356789930065016]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "270.020124", "peak_comments": {"82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[82.94498, 0.12358550079761353], [84.98396, 0.16178388108625344], [86.99962, 0.10403278897407038], [108.96066, 0.32232231081818785], [110.95768, 0.2529851482736695], [145.96838, 0.1612639644827754], [146.9762, 0.10685685304298619], [147.96541, 0.10292187634679262], [172.96669, 0.1162758131348273], [180.93718, 1.0], [182.93419, 0.970081435279627], [184.93121, 0.31443599291954033], [216.91392, 0.3749595571839558], [218.91092, 0.48447220719713485], [220.90796, 0.24157583949292516]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043684", "peak_comments": {"84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98394, 0.11674729921669122], [108.96063, 0.16541309679560318], [110.95766, 0.14710256941891034], [145.96834, 0.14364803519859948], [147.96538, 0.10023135935718985], [172.96664, 0.10793759803436878], [180.93713, 1.0], [182.93413, 0.9569332500243296], [184.93117, 0.30277119313032647], [216.91385, 0.2545604316360098], [218.91086, 0.3215038755594743], [220.9079, 0.16083102367457688]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043504", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "13", "peaks_json": [[84.98393, 0.12743808552662747], [108.96062, 0.204934009242788], [110.95764, 0.1805441408131234], [145.96832, 0.1555417745473629], [146.97615, 0.10705343847465693], [147.96536, 0.10372616589365341], [172.96664, 0.10761468791065139], [180.93712, 1.0], [182.93411, 0.9626849076540578], [184.93114, 0.3142059273939285], [216.91383, 0.2599034801934369], [218.91086, 0.340640567260198], [220.9079, 0.16171462447585847]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043654", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[84.98393, 0.13729176478711852], [108.96062, 0.21056893250811184], [110.95763, 0.1600108917772944], [145.96832, 0.14426211140229678], [147.96533, 0.10273773160498025], [180.93712, 1.0], [182.93413, 0.9922244956853058], [184.93115, 0.3100645363861578], [216.91385, 0.308632580354543], [218.91084, 0.3884841603462439], [220.9079, 0.1853256752152787]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043594", "peak_comments": {"84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98395, 0.11514677109813332], [108.96065, 0.15902631880748616], [110.95767, 0.13881215139284905], [145.96837, 0.17433819772737866], [147.96539, 0.1158377700799888], [172.96669, 0.12468671727985782], [180.93716, 1.0], [182.93417, 0.9604029329413964], [184.9312, 0.3096467440121301], [216.9139, 0.19383878522112022], [218.91093, 0.24660810379845877], [220.90796, 0.1192696278694617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "246.84410400000002", "peak_comments": {"247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[107.97605, 0.12669927202096], [214.87953, 0.12106185804651452], [242.88576, 0.10591030358100334], [247.85138, 0.624426461427925], [249.84834, 1.0], [251.84531, 0.6362565602567671], [253.84238, 0.2065958379626832]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.805254", "peak_comments": {"176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[141.9371, 0.2369626242602266], [143.93411, 0.14496105624974515], [176.90585, 0.10266443391796096], [178.90289, 0.10278381055486786], [211.87474, 0.1600980795817937], [213.87176, 0.19777157033881917], [246.84361, 0.17558165690825692], [248.84064, 0.2867803035784051], [250.83769, 0.1798511968576649], [281.81253, 0.5143492690729664], [283.80948, 1.0], [285.80646, 0.7967881436308124], [287.8035, 0.34329247999536966]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "314.930014", "peak_comments": {"176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[176.0619, 0.256180944368024], [210.02303, 0.11865352352312271], [245.99974, 1.0], [247.00301, 0.15529878980233494], [247.99667, 0.6509146315878063], [249.99373, 0.10951290221335282], [315.93729, 0.1631848677457494], [317.9343, 0.2064044831477943]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.051044", "peak_comments": {"165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[165.06973, 0.584350598804732], [176.0619, 0.1298604133102326], [199.03073, 0.2838833840803587], [200.0386, 0.19955104110719868], [201.02777, 0.12001706628696929], [212.03862, 0.12325646716197533], [235.00748, 1.0], [236.01079, 0.11034039904287411], [237.00444, 0.6310846305365071]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "320.920854", "peak_comments": {"165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[165.06979, 0.5551509838832829], [176.06195, 0.14979188815851882], [199.03081, 0.17841016698884507], [200.03867, 0.15635927820898882], [212.0387, 0.18236225921782026], [235.00755, 1.0], [236.01086, 0.13846487141545197], [237.00452, 0.6377077382407667], [239.00159, 0.1082383923418258], [245.9997, 0.16072943195798148], [247.99672, 0.10828610184921679]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "318.888594", "peak_comments": {"256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[121.0647, 0.11712516374895796], [193.96837, 0.2691090071851058], [195.96542, 0.19488607042197612], [256.93222, 0.26022686673812073], [258.92932, 0.2220386249057203], [260.9263, 0.15915902504862847], [284.92712, 0.11099202095986661], [286.92426, 0.10528561787940137], [319.89587, 0.34044400778055656], [321.89291, 1.0], [323.88989, 0.38846711126989797]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95344400000002", "peak_comments": {"151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[150.04633, 0.19675424064870714], [151.05411, 0.10741867997880139], [186.02295, 0.6615747380748548], [188.01996, 0.21788215870051034], [255.96072, 1.0], [256.96405, 0.12984992347004956], [257.9577, 0.9656694610290221], [258.96109, 0.11713529679908387], [259.95474, 0.3100617428074818]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875564", "peak_comments": {"288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[126.97234, 0.1139760053801036], [127.97086, 0.1285862154467484], [184.00738, 0.2651781445777974], [253.94518, 0.8670228279793929], [255.94218, 0.825204831033351], [257.93924, 0.26642082185720606], [288.91412, 0.2570604940561985], [290.91113, 0.35259211821957104], [292.9082, 0.15617864584076604], [323.88284, 0.5617695117948425], [325.87982, 1.0], [326.88315, 0.10120138105975197], [327.8768, 0.6270619122201133], [329.87387, 0.20061377955846046]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875294", "peak_comments": {"323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00722, 0.1787996380990768], [253.94498, 0.47230986265774205], [255.94197, 0.4243421250101838], [257.93903, 0.1311869406937006], [323.88257, 0.6252434469776557], [325.87955, 1.0], [326.88287, 0.12558926817973268], [327.87649, 0.5884716975468778], [329.87357, 0.1991025371655954]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[143.95274, 0.14435782636369077], [144.95125, 0.1882991243292841], [217.96837, 0.31862367315063145], [219.96539, 0.2029870242125643], [287.9061, 0.6930703722038771], [289.90311, 0.8783236590668821], [290.90637, 0.11433919108504711], [291.90015, 0.3660049117831417], [322.87479, 0.14695576433353946], [324.87183, 0.23626033538665936], [326.86887, 0.14854607954961016], [357.84372, 0.5304308720621329], [359.84067, 1.0], [360.84402, 0.12931632161480763], [361.83768, 0.7826022174954016], [362.8411, 0.10219905959239332], [363.83466, 0.329890068176227]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.821024", "peak_comments": {"108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "20", "peaks_json": [[108.98398, 0.11944395091132891], [143.95279, 0.170697498347331], [144.95128, 0.20731272018913255], [145.9498, 0.1502604254202101], [217.96841, 0.365750055622516], [219.96542, 0.22967257145692577], [287.90616, 0.7727412056400431], [288.90942, 0.10509454227071119], [289.90314, 0.9974253577848313], [290.90637, 0.12727472080698266], [291.90021, 0.4722331599831612], [293.89728, 0.10716337973611718], [322.87488, 0.22668296126271914], [324.87186, 0.3732330847527079], [326.8689, 0.23192468311172362], [357.84375, 0.5179800783357102], [359.84073, 1.0], [360.84415, 0.1242162827512577], [361.83774, 0.771675974434451], [363.83472, 0.3284025373471181]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797534", "peak_comments": {"356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "23", "peaks_json": [[125.96443, 0.10519364740534816], [126.96295, 0.1039246591209955], [160.93321, 0.14225803382314006], [161.93175, 0.23561916699761715], [162.93027, 0.11483723441223193], [251.92937, 0.3757637716772571], [253.92639, 0.3709422367288854], [255.92346, 0.10128636318506751], [321.86694, 0.6255620987225311], [323.86392, 1.0], [324.8671, 0.12798475972994441], [325.86096, 0.5885220164813344], [327.85797, 0.1862573843328038], [356.83578, 0.16020175569234843], [358.83282, 0.267397136450887], [360.82986, 0.2275734503243315], [391.80481, 0.4156872600608949], [393.80167, 0.8739450953137411], [394.80502, 0.12031911900979614], [395.79871, 0.784703261517077], [396.80212, 0.11182765339555202], [397.79572, 0.4226051595181361], [399.79269, 0.11401968328038126]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914414", "peak_comments": {"254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[109.99176, 0.11956254866316096], [150.04626, 0.23743404372439317], [184.00725, 0.11146855820268203], [219.98395, 1.0], [220.98724, 0.1299549538186953], [221.98093, 0.6463700995601327], [223.97798, 0.10699687266493904], [254.95282, 0.4269302843638292], [256.94983, 0.41247469795907615], [258.94696, 0.12808340158087655], [289.92169, 0.6797940185442729], [291.91867, 0.872578333324925], [292.92203, 0.11318539732402363], [293.91571, 0.41955968983383474]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[149.02322, 0.186950241809456], [150.04628, 0.17970502020472892], [219.98398, 0.6878177968060808], [220.98724, 0.10715940930064821], [221.98097, 0.4227938932709468], [289.92172, 0.8007852565584458], [290.92511, 0.11325929556235725], [291.9187, 1.0], [292.92203, 0.14498303172651028], [293.91571, 0.4723283060392258]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[150.04626, 0.18666041219279686], [219.98396, 0.7420163556850798], [220.98727, 0.10269741878905546], [221.98094, 0.48662445791189646], [254.9529, 0.1141148796956125], [256.94998, 0.11130339958627042], [289.92172, 0.7911178382696651], [291.9187, 1.0], [292.92203, 0.13254535673106965], [293.91568, 0.4014158193858514]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875444", "peak_comments": {"108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "19", "peaks_json": [[108.98399, 0.10010905345871565], [126.97229, 0.144272806202161], [127.9708, 0.14053400754928005], [184.00729, 0.3294525483551339], [186.00435, 0.10871169991761895], [217.96838, 0.10513255513723739], [253.94508, 1.0], [254.94836, 0.13549704571376575], [255.94206, 0.9678750919777395], [256.9454, 0.12237433538074367], [257.93912, 0.3051480788358078], [288.914, 0.4082757165290239], [290.91101, 0.5182461418930295], [292.90805, 0.24761612065216854], [323.88272, 0.611410470123654], [325.87967, 0.971118588277785], [326.883, 0.12489663961157653], [327.87665, 0.6057319947617469], [329.87372, 0.19973815019105043]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875384", "peak_comments": {"323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[184.00726, 0.2184289123482352], [253.94501, 0.5555143003416603], [255.94203, 0.5326602426570348], [257.93909, 0.16377894634762327], [323.88266, 0.6293139761323833], [325.87961, 1.0], [327.87656, 0.6337241179947721], [329.87363, 0.20111698346967805]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.87550400000003", "peak_comments": {"323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00734, 0.17586729353059583], [253.9451, 0.46088696200599566], [255.94211, 0.44144316841605397], [257.93915, 0.13953787833547612], [323.88278, 0.627164070596918], [325.87973, 1.0], [326.88306, 0.127401931547596], [327.87665, 0.6277911537364534], [329.87369, 0.20088246943049248]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[143.95281, 0.12186479809128566], [144.95129, 0.15084134008401126], [145.94981, 0.11475556872011321], [217.96841, 0.2681144200349916], [219.96544, 0.16696852719929164], [287.90616, 0.5579816661635268], [289.90314, 0.7099100408384966], [291.90018, 0.3437775651435183], [357.84381, 0.523764169746294], [359.84076, 1.0], [360.84412, 0.1268884227519468], [361.83771, 0.785287662262603], [363.83475, 0.3267529677769785]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.836414", "peak_comments": {"357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "15", "peaks_json": [[143.95274, 0.15132014320375844], [144.95126, 0.12949638913900952], [217.96834, 0.35604153693235996], [219.96535, 0.22503870916652924], [287.90607, 0.6502192352411409], [288.90939, 0.1014972467115987], [289.90305, 0.8121455160810562], [290.9064, 0.11906080693812211], [291.90012, 0.3805620953764327], [357.84369, 0.5513754220069388], [359.84064, 1.0], [360.84399, 0.14428620619443422], [361.83758, 0.783697090151979], [362.841, 0.10949574069734469], [363.8346, 0.31273539429709135]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[143.95281, 0.11765425970710866], [144.95131, 0.15066335395025868], [145.9498, 0.10964891075316306], [217.9684, 0.2721105823389672], [219.96542, 0.17258976047659536], [287.90616, 0.548282176898278], [289.90314, 0.7180832290813438], [291.90018, 0.3425441019963851], [357.84381, 0.5181126563536642], [359.84076, 1.0], [360.84412, 0.12112084102657891], [361.83771, 0.7953391578255142], [362.8411, 0.10102257339307637], [363.83472, 0.3337230947178776]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[143.95276, 0.10194138585975374], [144.95126, 0.11834447359393176], [217.96837, 0.2343739216884521], [219.96538, 0.18259496392875968], [287.9061, 0.5451058033039716], [289.90308, 0.6357453589470978], [291.90015, 0.27893575588576824], [357.84372, 0.4677077884474014], [359.8407, 1.0], [361.83765, 0.7728497029986188], [363.83469, 0.3310555226054107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797624", "peak_comments": {"391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[160.93323, 0.11466256087968972], [161.93172, 0.1511312870266689], [162.93024, 0.11911991420769333], [251.92937, 0.3115512336518687], [253.92639, 0.30397417964981344], [321.86694, 0.4805559537785768], [323.86392, 0.8262286041228353], [325.86093, 0.5315069749300312], [327.858, 0.16546971051123657], [391.8049, 0.3772814681212785], [393.8017, 1.0], [395.79868, 0.9570116096002315], [397.79565, 0.5034961290569777], [399.79269, 0.15857337571287303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.001844", "peak_comments": {"77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03854, 0.2490465293668955], [79.05421, 0.4322654462242563], [81.06987, 0.8927383676582761], [91.05422, 0.17621662852784134], [93.06988, 0.1086651411136537], [95.08552, 0.21961098398169338], [103.05421, 0.19533943554538521], [105.06987, 0.26085430968726164], [123.11674, 1.0], [124.12013, 0.10585812356979404]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "298.054274", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[77.03857, 0.25578856152512996], [79.05423, 0.49189774696707106], [81.06989, 0.8716031195840555], [91.05425, 0.18207105719237435], [95.08554, 0.2644887348353553], [103.05423, 0.19050259965337954], [105.0699, 0.22903812824956674], [123.11678, 1.0], [124.12021, 0.12684575389948008]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.180774", "peak_comments": {"71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[71.08552, 0.11941837275072957], [79.05422, 0.13118162048878323], [81.06989, 0.5417009385809738], [83.0855, 0.13361539588286328], [85.10119, 0.1362745208504693], [91.05424, 0.20537233383285822], [95.08553, 0.15193631621052156], [115.05422, 0.270211039875607], [123.11678, 0.47303128978828407], [128.06203, 1.0], [129.06982, 0.1748938040134759], [141.06978, 0.21640882919629076], [143.08548, 0.7566393618100078], [171.08034, 0.22246509898480016], [172.08814, 0.12959853973476354]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "325.958844", "peak_comments": {"79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[79.05426, 0.14477662959164891], [81.06992, 0.5882551953231137], [91.05428, 0.2173998404810111], [95.08557, 0.12247026548517438], [115.05426, 0.2763622658708247], [123.11682, 0.5740352168844715], [128.06206, 1.0], [129.06545, 0.1784929837939225], [141.06987, 0.21189205297432795], [143.08553, 0.6698412698412698], [171.08035, 0.19726012989403383], [172.08826, 0.1101943151639452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.027914", "peak_comments": {"135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[135.04404, 0.11607213506261824], [164.07051, 1.0], [165.07387, 0.10446204421042031]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.02797400000003", "peak_comments": {"79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05426, 0.15483202084206685], [81.06992, 0.19882971728029697], [107.04917, 0.18171135304251004], [123.11681, 0.17848686661427257], [135.04407, 0.1242956593195492], [164.07054, 1.0], [165.07394, 0.1358851419432427]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "354.062544", "peak_comments": {"165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[165.06984, 0.621564578609167], [166.07752, 0.7657504519268457], [167.08099, 0.1262454620172233], [179.08542, 0.10610962100334094], [181.10103, 1.0], [182.10442, 0.13922533078281138]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "348.159504", "peak_comments": {"97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[97.1012, 0.3281252992326541], [125.09609, 0.17618566686926293], [141.06982, 0.11818114927513881], [152.06195, 0.18774978052072278], [153.06973, 0.1101055214031353], [180.08066, 0.17173207703495844], [181.06464, 1.0], [182.06801, 0.1425798869291145], [209.08347, 0.16276643675519417], [210.06744, 0.129631365529003], [265.0733, 0.25570973701796457]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.96916400000003", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[79.05424, 0.18103173233329672], [81.06992, 0.7301574848451564], [89.03856, 0.10629573258435193], [91.05427, 0.11011386400129712], [95.08556, 0.14984335200556506], [115.05421, 0.12745759520484537], [123.1168, 0.8356111363909766], [124.12017, 0.10623296878023777], [153.06979, 0.2483772941477983], [154.07768, 0.10013441914714451], [155.08546, 0.15347842232717726], [165.06982, 0.2071205535767523], [168.05693, 0.23700135465210545], [181.06467, 0.11844575899745284], [183.08037, 1.0], [184.08824, 0.26381718995988346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.968644", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[79.05424, 0.2212694825617967], [81.0699, 0.7819770286326678], [91.05425, 0.11592502853947767], [95.08554, 0.1661335414579596], [115.05424, 0.10376954080562868], [123.1168, 1.0], [124.12022, 0.1092339771218228], [153.06978, 0.24717983365561588], [154.07761, 0.10073270740628568], [155.08539, 0.15112876546373738], [165.06981, 0.20661999394264147], [168.0569, 0.24452042028749155], [181.06467, 0.14259837383221116], [183.08034, 0.9423153088087971], [184.08366, 0.260331290916292]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.175094", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03858, 0.11206461383139828], [79.05424, 0.25956270432987727], [81.0699, 0.9871316776391426], [91.05426, 0.1196312613810255], [93.06992, 0.10701137243604822], [95.08556, 0.229211541053622], [121.10117, 0.26194132214149607], [123.11679, 1.0], [124.12021, 0.10449796628177106], [152.06197, 0.2242058720145043], [153.06972, 0.1266376122905825], [180.08072, 0.11234476215143338], [181.06468, 0.6705297181866475], [209.08353, 0.10903319757592415]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "364.312674", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03859, 0.11065027172558209], [79.05425, 0.24311649299496435], [81.06992, 0.9506375579598145], [91.05428, 0.11884878097422347], [93.06995, 0.10080333549384254], [95.08556, 0.22104190556912798], [121.10118, 0.2527234880590318], [123.11681, 1.0], [124.12022, 0.101638455402104], [152.06198, 0.22234132721743033], [153.06979, 0.10410018946003889], [180.08069, 0.10850638181183626], [181.06468, 0.646750511043526], [209.08356, 0.10535286932243107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.152024", "peak_comments": {"107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[107.0492, 0.28126786850934826], [152.06204, 0.11462277891057385], [157.04596, 1.0], [181.06477, 0.45840211023723987], [184.03307, 0.19032996731074214], [199.0929, 0.4239705041481913], [225.04298, 0.32955195218521754], [225.07846, 0.32934562147349794]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.151534", "peak_comments": {"107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[107.04916, 0.2662992801291935], [157.04588, 1.0], [181.06467, 0.33440143061777505], [184.03294, 0.1652637245330876], [199.0928, 0.3905677764294773], [225.04286, 0.23083127286661861], [225.07837, 0.2601808344662099]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.120624", "peak_comments": {"115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "13", "peaks_json": [[115.05422, 0.13834418866958106], [125.01525, 1.0], [126.01859, 0.1006623852114002], [127.01228, 0.32405119542549976], [141.06985, 0.11812908078993653], [152.00226, 0.2683253513372186], [152.06195, 0.11785334721816951], [167.06209, 0.18376884067864369], [169.06471, 0.14544544356965217], [181.06465, 0.42773326480149415], [209.08351, 0.10335101062154273], [225.04283, 0.5379544138341512], [225.07832, 0.5269313173550636]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.121414", "peak_comments": {"125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "8", "peaks_json": [[125.01526, 1.0], [127.01229, 0.2448858925616286], [141.06985, 0.12025130391985228], [167.06207, 0.1791068933510823], [169.03462, 0.11994080748890966], [181.06467, 0.3667458322460453], [225.04283, 0.49084531001747367], [225.07834, 0.28912502766391074]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "488.117384", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"}, "num_peaks": "15", "peaks_json": [[77.03859, 0.17871327345759805], [91.05428, 0.34011824705510674], [92.0621, 0.11608069684524078], [93.06994, 0.2044274946969355], [147.06555, 0.10369183553730198], [171.98817, 0.5830888658211851], [180.08067, 0.19115855034526336], [181.0647, 1.0], [182.06799, 0.10088233966692242], [191.00095, 0.10227016292819426], [207.03229, 0.4587263618720946], [229.00143, 0.11325991785891591], [252.90463, 0.28197635058897863], [254.90257, 0.10021663582614974], [266.99918, 0.15253644446450332]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "306.914694", "peak_comments": {"97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "19", "peaks_json": [[97.97922, 0.13879261662477438], [98.98415, 0.24827355840742915], [106.94496, 0.15296032598465303], [108.94201, 0.11051071667164945], [109.0049, 0.43091834512591676], [168.92459, 0.2433996596944632], [170.9216, 0.24906342158393405], [196.91951, 0.5189364160142913], [198.91653, 0.4678573669505007], [200.91356, 0.15024009625996096], [241.91696, 1.0], [243.91408, 0.6419760605020429], [245.9111, 0.10030524151727549], [269.94836, 0.7031406288639627], [271.94546, 0.4550128629587389], [277.89368, 0.13607976879892814], [279.89072, 0.13491527425599686], [297.97955, 0.3228122820032997], [299.97653, 0.20004023134870982]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "448.093024", "peak_comments": {"141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[141.05103, 0.4631929584399054], [152.062, 0.12213888588685952], [161.05722, 0.14425399570109393], [180.08073, 0.15807774055261356], [181.0647, 1.0], [182.06804, 0.1305368829328626], [197.03386, 0.2771608007012741], [209.08357, 0.1316406690923064]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "382.080304", "peak_comments": {"127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[127.03537, 0.168334265377461], [141.051, 0.2939479080255476], [161.05719, 0.1010266564620506], [177.03206, 1.0], [197.03381, 0.1809211974993059]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.038864", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[91.05428, 0.47580434751839906], [127.03094, 0.44154265093458106], [129.02795, 0.14968665704040918], [143.01034, 0.17482552964667433], [163.01645, 1.0], [165.00458, 0.14328053134377622]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05429, 0.15175561626672698], [127.03095, 0.19163763551255503], [153.06985, 0.14876642246854715], [155.08548, 0.12241669131849583], [163.00758, 0.10724868185219344], [165.06987, 0.14995319052673708], [168.05693, 0.15806323629213287], [183.08038, 1.0], [184.08372, 0.1565472358048967]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[91.05429, 0.19547604416885464], [127.03095, 0.24765841759305812], [129.02797, 0.11401085600432005], [153.06985, 0.16680399605236207], [155.08548, 0.12323892519970951], [163.00758, 0.14838509952889037], [165.06987, 0.16623745414595087], [168.05696, 0.18142608420386197], [183.0804, 1.0], [184.08377, 0.15932582909707094]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "284.002364", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.168145974255276], [79.05422, 0.6805053505601087], [81.06988, 1.0], [91.05424, 0.26549395750569654], [93.0699, 0.25041456402180784], [95.08552, 0.24526681221144556], [105.06988, 0.15652625174474785], [108.05694, 0.11944812283024946], [121.06475, 0.10535294608878232], [123.11676, 0.963381172231965], [136.08823, 0.19858511387089461]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.050614", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[77.03854, 0.18083572381843563], [79.05421, 0.7096404301339183], [81.06986, 0.9422371872555185], [91.05421, 0.4500184080136219], [93.06988, 0.2500076700056758], [95.0855, 0.24281703968460935], [105.06985, 0.1285608001349921], [107.08549, 0.13308610348371658], [108.05691, 0.12214867539001979], [121.06473, 0.1156138305542346], [123.11674, 1.0], [124.12011, 0.10184233536332817], [136.08816, 0.2136441730966881]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.02934400000004", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"}, "num_peaks": "10", "peaks_json": [[77.03856, 0.12844251489996283], [79.05423, 0.2176794230367931], [93.06992, 0.12353608819352901], [94.07774, 0.18497330476340743], [127.03088, 0.26016531197035786], [163.00751, 0.1320587142515409], [181.06467, 1.0], [182.06804, 0.11046331122726834], [209.08348, 0.17916600925299145], [285.00958, 0.1042717468202385]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "401.045884", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"}, "num_peaks": "13", "peaks_json": [[77.03857, 0.10345761313158014], [91.05425, 0.6526462377584507], [127.03088, 0.8703475665185968], [129.02791, 0.28804631641383044], [152.06195, 0.22009967312887233], [153.06969, 0.12444312635793356], [163.00752, 0.4781473434467819], [165.00453, 0.2950414874892816], [180.08063, 0.16545352563069365], [181.06464, 1.0], [182.06812, 0.1477689594924794], [209.08368, 0.20075818628430697], [227.02203, 0.12793748831451837]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.030384", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.1779667495868692], [91.05426, 0.24018042495133585], [127.03088, 0.6830566386149386], [129.02792, 0.23427015519603864], [153.06978, 0.17265632810524398], [163.00751, 0.39861093958586946], [165.00459, 0.2778120828261087], [180.08069, 0.1329369630034756], [181.06468, 1.0], [207.03229, 0.24093317572613987], [209.08345, 0.15510782566762524]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.029714", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[77.03857, 0.1638127395021036], [79.05423, 0.11922180239569097], [91.05426, 0.755821743441327], [95.08554, 0.12224991290832596], [105.06989, 0.12653750301471178], [107.04913, 0.3217836374842565], [109.10128, 0.15277219497816008], [115.05424, 0.20360693517699707], [116.04948, 0.16113299568561246], [127.03089, 1.0], [128.062, 0.11873944850872256], [129.02788, 0.3515287938473082], [133.06482, 0.10603746281855454], [141.06982, 0.32775946619503177], [152.06195, 0.23750569445561004], [153.06984, 0.19398665487579386], [155.08553, 0.10367928826004234], [157.04588, 0.40600798563657314], [163.00749, 0.5632821502264383], [165.00453, 0.31369081115845326], [168.0571, 0.13203097783851864], [169.03462, 0.2486266312940483], [169.06461, 0.2514135648631991], [180.08069, 0.17898008950344346], [181.06468, 0.9590267170458504], [182.06798, 0.15290618216898463], [197.05962, 0.15931076989039847], [199.0928, 0.16102580593295282], [206.05988, 0.1633571830533001], [209.08369, 0.5056140632955489], [225.04286, 0.3618994024171289], [225.07803, 0.1171851970951577]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.047224", "peak_comments": {"91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "10", "peaks_json": [[91.05431, 0.547629697062182], [127.03095, 0.5992138455790653], [129.02802, 0.20487899852135613], [163.00761, 0.36812443761543684], [165.00465, 0.1845884265861218], [199.05534, 0.4482869305774078], [206.06009, 1.0], [207.03238, 0.17336967675056172], [227.0222, 0.19764364156830966], [227.0398, 0.12344834481343303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.046584", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "14", "peaks_json": [[91.05428, 0.6327636337242813], [127.03091, 0.8218831254776553], [128.06203, 0.1034852295093866], [129.02795, 0.2641225871734332], [163.00754, 0.44051883509736695], [165.00456, 0.27428410405734854], [170.05249, 0.10751141035876986], [199.05527, 0.6655366604473629], [206.06003, 1.0], [207.03232, 0.12467071134887732], [207.06331, 0.1544977520846053], [226.04178, 0.167887044919882], [227.02212, 0.15232028418090915], [227.03966, 0.13108356780250793]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "430.079604", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "7", "peaks_json": [[77.03859, 0.13598754087228657], [91.05429, 0.33235904135574207], [163.00755, 0.39504587291394494], [206.06004, 1.0], [207.03236, 0.24363942339629327], [226.04187, 0.14731737561170036], [227.03975, 0.13536753688654665]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "428.081594", "peak_comments": {"127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"}, "num_peaks": "10", "peaks_json": [[127.03092, 0.48260238542693934], [129.02791, 0.2632063710622779], [163.00755, 0.2655880765867183], [165.00456, 0.196993096775394], [170.05254, 0.10753958655080662], [199.05522, 0.3751930483970005], [206.06003, 1.0], [207.0323, 0.21181363154271254], [207.06334, 0.10978173901717433], [226.04182, 0.16675660085964683]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "388.80601745703103", "peak_comments": {"324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[261.88931, 0.184873825589], [263.88635, 0.2360031742993412], [265.88342, 0.11072761640426855], [324.8526, 0.25167248887400107], [326.84967, 0.4096204000574245], [328.84668, 0.25662076693624286], [354.84448, 0.1258583768004977], [387.81625, 0.528504091496387], [389.81326, 1.0], [390.81659, 0.12695881386482907], [391.81024, 0.8043642628128439], [392.81351, 0.10536101673286437], [393.80704, 0.33757158124770703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.763964234375", "peak_comments": {"358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[211.88673, 0.11870125249586526], [212.88522, 0.10467431002328353], [295.85001, 0.16161239215508005], [297.84705, 0.26129508763621007], [299.84409, 0.17514624976024154], [358.81348, 0.2143645873220598], [360.81058, 0.40865046197135146], [362.80759, 0.32697649682915814], [364.80456, 0.1462915077844092], [421.77728, 0.44904631217281815], [423.77426, 1.0], [424.77759, 0.13174457647233725], [425.77124, 0.9570348204658515], [426.77435, 0.12390183668314844], [427.76782, 0.5087323103484505], [429.7648, 0.16278225107853617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "147.08087400000002", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "12", "peaks_json": [[77.0386, 0.2448678043679571], [78.04646, 0.13735712824658236], [91.05427, 0.5273310814726836], [103.05427, 0.19756825159830083], [105.06993, 0.28634415391833234], [115.05426, 0.49127674269906446], [116.06207, 0.16214757793454446], [117.06987, 0.5735036306364669], [121.06479, 0.37853347038546437], [133.06482, 0.15498913507873804], [147.08041, 1.0], [148.08815, 0.8900286027438449]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "211.075774", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"}, "num_peaks": "5", "peaks_json": [[77.03856, 0.30732997361585906], [91.05422, 0.5078508892216427], [105.03348, 1.0], [167.08539, 0.21308147171458564], [194.07245, 0.418241401060209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.09152400000002", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.25530284412480553], [91.05424, 0.8788962682936076], [103.05421, 0.5969465451521284], [104.06203, 0.13535259199795555], [115.05421, 0.3495743177168721], [131.04913, 0.7932030671435805], [178.07758, 0.22638491935402022], [191.0854, 0.14728061355363228], [192.09318, 1.0], [193.09659, 0.14063125529755255], [193.10103, 0.5960646715411162]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "227.070714", "peak_comments": {"91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"}, "num_peaks": "1", "peaks_json": [[91.05424, 1.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "151.11221400000002", "peak_comments": {"81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[79.04166, 0.17295512443673125], [81.06988, 0.5005549937250594], [93.06992, 0.28918492676187163], [95.08552, 1.0], [108.09333, 0.4561044864433972], [109.10117, 0.22366733227110377]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "153.12787400000002", "peak_comments": {"77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "18", "peaks_json": [[77.03862, 0.11760568715361831], [79.04168, 0.3959208513702351], [81.0699, 0.5621251740091613], [83.08554, 0.10888754985718681], [84.09339, 0.2554923599808266], [91.05428, 0.16958389177536887], [93.06993, 1.0], [94.07328, 0.12440949612156142], [95.08556, 0.1812670289520717], [96.09336, 0.14810610956475198], [107.08556, 0.10533055824225436], [108.09336, 0.31074923958294093], [111.08046, 0.40283157593591057], [121.10119, 0.10458978088533957], [125.09611, 0.32708022954855853], [136.1247, 0.10420559890448972], [139.11172, 0.8219426795163298], [154.13515, 0.12456164254845895]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "145.02893400000002", "peak_comments": {"89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[89.0386, 0.4870012773407293], [90.04643, 0.3448134504394033], [118.04131, 1.0], [146.03621, 0.585238617405628]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "135.117424", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[77.03864, 0.32255587786324036], [79.0417, 0.7359610110090299], [80.04501, 0.14367685985362702], [91.0543, 0.7038486937777477], [92.06211, 0.3941772703044063], [93.06995, 1.0], [94.07774, 0.5305811253970546], [95.08557, 0.1434212179350485], [105.06997, 0.120635293635408], [107.08558, 0.2317084217741205], [121.10121, 0.24485442413059452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.15912400000002", "peak_comments": {"79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05421, 0.14229954294402963], [91.05421, 0.319914518209734], [105.06989, 0.14183770259524306], [107.08549, 0.5066771645246941], [123.08036, 0.15018819003067244], [135.08035, 1.0], [150.10378, 0.1850430251355921]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.15143400000002", "peak_comments": {"176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[176.11955, 0.11381433734092396], [191.14296, 1.0], [192.14627, 0.13017957564307234]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.060134", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.0386, 0.3248874952431303], [78.04645, 0.28926145004428394], [103.05426, 0.5039545514268339], [104.06206, 0.49785614516618326], [105.06993, 0.1084593602283411], [131.04918, 0.7429122286952542], [132.05696, 0.40188961593438544], [135.04404, 0.34041972120841657], [161.05968, 0.3536892238065684], [162.06741, 1.0], [163.07077, 0.10880404704966243]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.159064", "peak_comments": {"77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "18", "peaks_json": [[77.03856, 0.1141222566136305], [79.05422, 0.15491278409023013], [91.05421, 0.48464569043732547], [92.06203, 0.12381189997513202], [93.06989, 0.15769115481127444], [105.06986, 0.22726797025855275], [107.08548, 0.4077774757505771], [119.08548, 0.19963438915529758], [121.10109, 0.38936963764576604], [133.1011, 0.14983245876123258], [135.08037, 0.2753259975524476], [149.09595, 0.18021145454021725], [163.11159, 0.6988833812600606], [164.11935, 0.14881578992055705], [173.13232, 0.21249127199391496], [191.14282, 1.0], [192.14613, 0.14205363709582775], [206.16634, 0.5569541469459746]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.17372400000002", "peak_comments": {"128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[128.06143, 0.12371599499868], [131.08493, 0.12904198125290134], [173.09522, 0.45909119459511977], [229.15759, 1.0], [230.16087, 0.17592855895050794], [244.181, 0.4523661317596579]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.173744", "peak_comments": {"145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[145.10046, 0.11810808235029101], [187.14716, 0.18011601567990204], [229.15759, 1.0], [230.16087, 0.1742571347982541], [244.18102, 0.1301659539730184]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "319.97301400000003", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[72.08071, 0.22587526919209258], [91.0542, 0.22427271509295071], [98.05999, 0.43331789292910683], [116.07054, 0.9714509082687742], [117.06978, 0.2333563734106343], [119.08544, 0.5147344085538571], [120.08067, 0.1344525152380423], [134.09628, 1.0], [135.09959, 0.10297833598370346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "178.08668400000002", "peak_comments": {"93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[93.05727, 1.0], [120.08067, 0.28110377876761655], [137.04703, 0.6101439390017424], [179.09396, 0.2754030792456191]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "165.070344", "peak_comments": {"110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "2", "peaks_json": [[110.03617, 1.0], [152.08307, 0.11632995188805319]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "386.391684", "peak_comments": {"132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[132.0443, 1.0], [164.0705, 0.23821040320087175]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.056014", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[72.04432, 0.5929045335426067], [89.03851, 0.1614245767415413], [100.0756, 1.0], [125.01517, 0.4235410543437568], [127.01216, 0.13341118022531712], [257.06329, 0.1340559132429174]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.06016400000001", "peak_comments": {"91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[91.05419, 0.1643406181642489], [93.06985, 0.11887193147785352], [121.06469, 1.0], [136.08818, 0.2587468224712209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "247.003924", "peak_comments": {"69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "34", "peaks_json": [[69.06981, 0.429597513009656], [70.07766, 0.16370099857900122], [71.08546, 0.30060809879232425], [72.98389, 0.10070869802286485], [83.08545, 0.3575045155336436], [84.09332, 0.17147977172565787], [85.1011, 0.5662371800068036], [89.03851, 0.14934378401372916], [90.03379, 0.16042909867384994], [96.98391, 0.17962054967918406], [97.10112, 0.1751497037103241], [98.98093, 0.11704810541579976], [99.04396, 0.11865270471285225], [108.98388, 0.18314879748585064], [111.11673, 0.196697130497017], [123.99477, 0.5673512541301458], [125.00257, 0.7076934162237737], [125.99178, 0.24530969944247796], [127.01214, 0.23040584029802869], [132.9605, 0.6002860704014478], [133.01334, 0.26527054056844107], [134.9575, 0.37286945448473724], [158.96364, 0.17669090886416403], [159.97142, 1.0], [160.9792, 0.3223259622919165], [161.96841, 0.6175594155544978], [162.97624, 0.13768168657519897], [163.96542, 0.12257032419695556], [172.96663, 0.1261259388741893], [186.95848, 0.4502044201306543], [187.96631, 0.10867696076699292], [188.95548, 0.2970642622619169], [248.0112, 0.7190828842048815], [250.00818, 0.4528794451245747]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.992484", "peak_comments": {"90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[90.03382, 0.3274161193908541], [91.04161, 0.8064018946724378], [116.93333, 0.10693448908151358], [118.9313, 0.11244330789518343], [142.949, 0.24868779860601298], [144.94694, 0.25042905947078464], [168.95209, 0.19387580398087417], [169.95987, 1.0], [170.95, 0.3551972732852014], [171.95775, 0.9920195502862215], [172.96568, 0.15721563074658418], [196.94698, 0.38548335934092853], [197.95477, 0.11785504506582549], [198.94492, 0.39930996776362654], [199.95273, 0.1183248374352836], [257.99976, 0.8012772632910602], [259.99765, 0.785952286253879]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "213.042944", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[72.98392, 0.10535490417145596], [75.02291, 0.14299648086462505], [90.03381, 0.3275971793171094], [98.99955, 0.5958452378480302], [100.99663, 0.19381221750316877], [125.00259, 0.22193191289417227], [126.01041, 1.0], [127.01817, 0.21839547296601264], [128.00742, 0.32852521232686793], [152.99745, 0.286286324801985], [154.00523, 0.10043379461164714], [214.05022, 0.6355426972546021], [216.04733, 0.2031319409071902]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.134924", "peak_comments": {"72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[72.04431, 0.11150547642532231], [166.09738, 1.0], [238.1422, 0.1533218087132717]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "324.160204", "peak_comments": {"91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05426, 0.22138271111950902], [148.11203, 1.0], [149.11537, 0.1093025842571651], [176.10707, 0.25571026608033676], [204.10211, 0.12276655701565245], [206.11768, 0.21344870912053093], [207.12549, 0.11449717796185789], [234.11256, 0.1012714124651347], [266.15402, 0.10359642405908875]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.97954400000003", "peak_comments": {"140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"}, "num_peaks": "6", "peaks_json": [[140.97365, 0.10227554773894681], [183.99214, 0.3394309021913436], [185.98914, 0.1020113493797883], [199.01553, 1.0], [200.01884, 0.10184204428449267], [201.01256, 0.3140141716969388]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "341.024794", "peak_comments": {"111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[111.99476, 0.3160822892636347], [113.99184, 0.12400786728746356], [139.98964, 1.0], [141.98671, 0.3051085037835564], [166.06508, 0.11609455578038365], [167.07283, 0.14631701355122276], [204.03365, 0.1062940767850939], [307.06305, 0.13979341011406635], [342.03207, 0.4581508119249985], [344.02899, 0.2984238654054973]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "473.073134", "peak_comments": {"179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[179.98451, 0.37049869248193085], [181.98148, 0.11965460952179899], [331.00891, 1.0], [332.0123, 0.13923764545821748], [333.00571, 0.32110895205296974]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "287.106314", "peak_comments": {"82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[82.03995, 0.1146431042219639], [125.0152, 0.2626570540410046], [127.01221, 0.10794490477356834], [128.04938, 0.16740667542899787], [137.0152, 0.161972384205126], [150.01045, 0.5049080294895553], [152.03859, 0.470306270279257], [154.03566, 0.10749242930383439], [163.01825, 0.1302588500595169], [164.026, 0.14877878559820573], [179.02441, 1.0], [179.06207, 0.30353192723485456], [180.0277, 0.1128520078818985], [181.02135, 0.3269512460383307], [206.07307, 0.10884834262370184], [245.05876, 0.20821515796837928]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.118674", "peak_comments": {"77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[77.03852, 0.13491172110709232], [91.05418, 0.43739512183683593], [103.05415, 0.13115067055422935], [105.06986, 0.3145969532611619], [117.06985, 0.11243884402649401], [118.0651, 0.23552649889106986], [120.05232, 0.3526092775444884], [131.07288, 0.12458339540776286], [132.08066, 1.0], [133.08403, 0.1736467175870348], [163.09906, 0.29109583512344017], [233.09195, 0.19269210401593476]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.095024", "peak_comments": {"103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[103.05417, 0.22464633654973182], [115.05418, 0.2668501365558012], [117.06979, 0.19116384963468105], [129.03339, 0.11717838827798473], [131.04907, 0.16890527657544951], [145.06473, 1.0], [146.06805, 0.13516674440333543], [146.07242, 0.2534622947443969], [172.0518, 0.1254837592791993], [173.05965, 0.23370146495144556], [189.05454, 0.15358406271761718], [204.07812, 0.17790941376202443], [303.05005, 0.411856858432362], [335.07614, 0.4918770105411724]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.201004", "peak_comments": {"119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[118.07756, 0.10336478021372518], [119.08542, 0.12974179826433763], [131.04904, 0.1165863594791515], [147.08028, 0.11549313272147553], [149.05957, 0.21192795901079908], [161.05957, 0.1329130154446775], [176.08305, 1.0], [177.09068, 0.28225707695843666]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.150854", "peak_comments": {"111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[111.05381, 0.1320447030548559], [126.06599, 0.15943206250305633], [141.06429, 0.16287312391443048], [154.07208, 0.5409097402780192], [168.08786, 0.19238015106006923], [169.09558, 0.9703220582537293], [170.09889, 0.11011684736634435], [210.13466, 1.0], [211.13805, 0.11438598953741325]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "393.134024", "peak_comments": {"95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[95.08548, 0.17374795332297266], [177.05456, 0.20310229603941682], [191.07013, 0.5967481081795467], [192.07793, 1.0], [193.08139, 0.10202417831586139], [394.1413, 0.18223996385450283]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "295.041094", "peak_comments": {"158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[158.97618, 0.20912055348292075], [160.97324, 0.127487536395986], [171.98398, 0.10908833040057844], [172.95552, 1.0], [173.95883, 0.14452908038919451], [174.95252, 0.6364357500451733], [176.94954, 0.1058126554053133], [215.00235, 0.44429322250835956], [216.9995, 0.294384250540701]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "188.062304", "peak_comments": {"106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[106.9949, 0.32495555626069583], [108.00269, 0.11435555241654409], [134.98975, 0.3732292876138588], [135.9976, 0.21920993697297164], [138.9669, 0.20580547659690668], [152.98254, 0.3157339139594683], [166.96188, 0.2043447842424354], [180.97748, 1.0], [181.98511, 0.5385390995154208], [182.97327, 0.1311729769327013]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "315.14903400000003", "peak_comments": {"96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[96.04433, 0.15366304012116075], [108.01128, 0.10772456244940092], [109.076, 0.14274641304448205], [138.10248, 0.20519399265114055], [150.10251, 0.22129058059273138], [164.08185, 0.1503083914699053], [165.10226, 0.13892422630218568], [166.09743, 0.42540797354328513], [192.14941, 0.12055548942972974], [193.14471, 0.7284656972848622], [194.148, 0.1070868985699378], [208.14435, 1.0], [209.14763, 0.15107895970850824], [230.05931, 0.11174337376471542], [273.10129, 0.694472245793799], [316.15631, 0.22571482587758948]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "304.147994", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"}, "num_peaks": "22", "peaks_json": [[77.03848, 0.27626739122114724], [83.06027, 0.47863662092123366], [84.04433, 0.18401959036586274], [91.05416, 0.10705221948944793], [100.02142, 0.33851121881061874], [104.04937, 0.5338234198085178], [105.0572, 0.9634476667009103], [106.06498, 0.6809277197986475], [107.07278, 0.10091941572345667], [115.03233, 0.313505427612032], [116.0527, 0.15747427197080027], [119.03644, 0.3339994722455549], [131.07619, 0.22633643237995096], [140.1306, 0.11622578020034526], [157.07927, 0.16554881426467893], [171.09488, 0.44964013995564445], [172.10262, 0.49321296704757644], [175.08643, 1.0], [176.08974, 0.11057296608069808], [190.10986, 0.15803959366936385], [248.09746, 0.14830866786317864], [249.10548, 0.2649070487447703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "234.05891400000002", "peak_comments": {"86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[86.98994, 0.23275434394540162], [143.01614, 1.0], [218.03969, 0.14487252430858777], [235.06619, 0.43433546004682727]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.079514", "peak_comments": {"79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[79.05419, 0.1392834489952906], [91.0542, 0.1456948233889637], [105.06984, 0.29471655075385655], [115.05416, 0.14265948876449097], [133.0647, 0.3868381358475808], [137.05962, 0.565607729176301], [161.0596, 1.0], [162.06293, 0.1395183569693118], [163.07518, 0.1571750863529426], [179.07016, 0.3858738890199595], [207.1015, 0.9146502804597079], [208.1048, 0.1224932435932507], [286.08679, 0.294378369815484]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "310.10087400000003", "peak_comments": {"77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03851, 0.1341728006141734], [91.04161, 0.14196713486951465], [103.05415, 0.13231626786608644], [206.07457, 0.2477103476704148], [210.11507, 0.1254196447843151], [237.10208, 0.5638187350251782], [238.10997, 0.737876380592742], [239.11317, 0.12354824276317873], [268.09, 1.0], [269.09351, 0.15574634382295574]]}], "queries": [{"ionmode": "negative", 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[0.9994831784037066], [0.9999677393228757], [0.9998596562322185], [0.9999375194207889], [0.9999584680876085], [0.9983578927758774], [NaN], [0.9996951658582455], [0.9999585131388838], [NaN], [0.9998601209446164], [0.9997745137959851], [0.9998351602923499], [0.9997076628523763], [0.9994869053563313], [0.9994944796049474], [0.9994941407460937], [0.9993385894518629], [NaN], [0.9948662923964178], [0.9994358040220748], [NaN], [NaN], [0.9995138496782932], [0.9995077589917967], [0.9995075311681797], [NaN], [NaN], [0.9988003735013843], [0.9991747907307302], [0.999357120825865], [0.9994937916217865], [0.9984278684869906], [0.9897162056647042], [0.9995553478015445], [0.9897162056647042], [0.9995145376243078], [NaN], [NaN], [0.9995246454304472], [0.9995153899446758], [0.9840526612713875], [0.9992069303963274], [NaN], [0.9990681218533939], [0.9994101746307932], [0.9995850762152261], [0.9485998113289814], [0.9988379636842973], [NaN], [NaN], [0.9990398774583397], [0.9995726060987724], [0.9995192983088126], [0.9995475522523255], [0.9995651680240067], [0.9978372205622434], [NaN], [0.9991857747541117], [0.9995496787385805], [NaN], [0.9995071636897385], [0.9993516545467516], [0.9995358199867375], [0.9993756370899921], [0.9997662482266795], [0.9999013201496058], [0.9998649550162513], [0.9998003193259], [NaN], [0.9952760361955323], [0.99988038823652], [NaN], [NaN], [0.9999377870503044], [0.9999141068562202], [0.9998913299590001], [NaN], [NaN], [0.9992510085344742], [0.9995087614702506], [0.9997323798269362], [0.9998608591987697], [0.9989186796697854], [0.9897845390380728], [0.99989853546258], [0.9897845390380728], [0.9999567066241181], [NaN], [NaN], [0.9999482191802924], [0.999837722550108], [0.9841469579520772], [0.9996730115110646], [NaN], [0.9993695967578718], [0.999796207884433], [0.99994177874344], [0.9488472657496483], [0.9992368053168589], [NaN], [NaN], [0.9994652797475879], [0.9999811693669933], [0.9998769023518711], [0.9999614382073735], [0.9999758890396705], [0.9983488148091332], [NaN], [0.9996554995037683], [0.9999799868507474], [NaN], [0.9998464865455944], [0.9997796870446739], [0.9998124120745346], [0.9996721831639394], [0.9997159737177734], [0.9998425835552229], [0.9997738954768802], [0.9997384287559777], [NaN], [0.99503831060259], [0.9998272983524823], [NaN], [NaN], [0.9998476409571172], [0.99985379981183], [0.9998471290672308], [NaN], [NaN], [0.9991262730803138], [0.9994013124892798], [0.9996784525190312], [0.9997875393701275], [0.998796945320568], [0.9896772306229431], [0.9998348062244541], [0.9896772306229431], [0.9998902057959875], [NaN], [NaN], [0.9998717707397411], [0.9997884260466356], [0.9840830163294169], [0.9996362358769302], [NaN], [0.9993784839076436], [0.9997847076532577], [0.9998824540484057], [0.9485187570164813], [0.9992064260434625], [NaN], [NaN], [0.9993862193285787], [0.9999008441637385], [0.9997750495070409], [0.9998773803465455], [0.9999067283403638], [0.9983396867282632], [NaN], [0.9995548183132255], [0.9999149470856479], [NaN], [0.9998194813791971], [0.9996814971185987], [0.9997352261644801], [0.9996327736886663]], "dtype": [["Spec2Vec", "<f8"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/spec2vec/inp_filtered_library.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,4205 @@
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
+SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Perylene
+RETENTION_TIME: None
+RETENTION_INDEX: 2886.9
+PRECURSOR_MZ: 252.09323
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 251.08595400000002
+NUM PEAKS: 3
+250.07765   0.3282529462971431
+252.09323   1.0         "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"
+253.09656   0.20573802940517583
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
+SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Phenanthrene
+RETENTION_TIME: None
+RETENTION_INDEX: 1832.9
+PRECURSOR_MZ: 178.0775
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 177.070224
+NUM PEAKS: 5
+152.0619    0.1657993569424221
+176.062     0.24558560966311757     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06982   0.12764433529926775     "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.0775    1.0         "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"
+179.08078   0.16394988149600653
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
+SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Anthracene
+RETENTION_TIME: None
+RETENTION_INDEX: 1844.4
+PRECURSOR_MZ: 178.07754
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 177.070264
+NUM PEAKS: 5
+152.06195   0.12450313104470498
+176.06204   0.23295403420236208     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06984   0.1074344883724439      "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07754   1.0         "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
+179.08081   0.1616741186784917
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10
+INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N
+SMILES: C1CC2=C3C1=CC=CC3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Acenaphthene
+RETENTION_TIME: None
+RETENTION_INDEX: 1528.3
+PRECURSOR_MZ: 154.07741
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 153.070134
+NUM PEAKS: 4
+151.05418   0.10238389021994407     "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06194   0.4817565861859871
+153.06969   1.0         "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07741   0.6474388804646675      "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
+SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Fluoranthene
+RETENTION_TIME: None
+RETENTION_INDEX: 2102.7
+PRECURSOR_MZ: 202.07756
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 201.07028400000002
+NUM PEAKS: 4
+200.06207   0.24171329687810797
+201.06982   0.13619007851249254     "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07756   1.0         "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"
+203.08084   0.16991400002073
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
+SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pyrene
+RETENTION_TIME: None
+RETENTION_INDEX: 2154.5
+PRECURSOR_MZ: 202.07759
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 201.070314
+NUM PEAKS: 4
+200.06209   0.24586618300447716
+201.06982   0.1593118347095168      "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07759   1.0         "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"
+203.08086   0.1674850452279656
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14
+INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
+SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: para-Terphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2207.5
+PRECURSOR_MZ: 230.10886
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 229.101584
+NUM PEAKS: 4
+228.09344   0.16129127823859243
+229.10123   0.10012953564818355
+230.10886   1.0         "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
+231.11214   0.19770625648125417
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10S
+INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
+SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzo[b]naphtho[2,1-d]thiophene
+RETENTION_TIME: None
+RETENTION_INDEX: 2419.3
+PRECURSOR_MZ: 234.04965
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 233.04237400000002
+NUM PEAKS: 4
+189.06969   0.1029349456483978      "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+232.03409   0.17475480813114683
+234.04965   1.0         "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"
+235.05304   0.1647495902683453
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12
+INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
+SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3-Benzofluorene
+RETENTION_TIME: None
+RETENTION_INDEX: 2257.5
+PRECURSOR_MZ: 216.09326
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 215.085984
+NUM PEAKS: 4
+213.0699    0.22244694695658634     "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+215.0855    1.0         "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.09326   0.6974772806686899      "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
+217.09671   0.12220702861686526
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N
+SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzofluoranthene
+RETENTION_TIME: None
+RETENTION_INDEX: 2770.0
+PRECURSOR_MZ: 252.09328
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 251.086004
+NUM PEAKS: 3
+250.07774   0.16408889585996975
+252.09328   1.0         "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"
+253.0966    0.21782901689787487
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N
+SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzo(k)fluoranthene
+RETENTION_TIME: None
+RETENTION_INDEX: 2777.2
+PRECURSOR_MZ: 252.09329
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 251.086014
+NUM PEAKS: 3
+250.07776   0.2373279132072469
+252.09329   1.0         "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"
+253.09663   0.22118424891906946
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H12
+INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N
+SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Indeno[1,2,3-cd]pyrene
+RETENTION_TIME: None
+RETENTION_INDEX: 3177.0
+PRECURSOR_MZ: 276.09332
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 275.086044
+NUM PEAKS: 3
+274.07782   0.1848049460710129
+276.09332   1.0         "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
+277.09662   0.23443844640251768
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H14
+INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N
+SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Dibenzanthracene
+RETENTION_TIME: None
+RETENTION_INDEX: 3190.5
+PRECURSOR_MZ: 278.10898
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 277.101704
+NUM PEAKS: 3
+276.09341   0.14738610147244272
+278.10898   1.0         "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"
+279.11237   0.23543160277239075
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5O
+INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N
+SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Dicofol
+RETENTION_TIME: None
+RETENTION_INDEX: 2379.7
+PRECURSOR_MZ: 360.62118
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 359.613904
+NUM PEAKS: 7
+75.02293    0.12994231777661247     "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+138.99445   0.4297087286075225      "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True"
+140.9915    0.24845306764551653
+163.05411   0.1322972779711112      "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+199.03062   0.14037278924536398     "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True"
+251.00234   1.0         "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+252.99939   0.6253229727797112
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H10O
+INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N
+SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzophenone
+RETENTION_TIME: None
+RETENTION_INDEX: 1659.6
+PRECURSOR_MZ: 182.07237
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 181.06509400000002
+NUM PEAKS: 5
+77.03854    0.5977960128191091      "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+95.04913    0.15671766719607563     "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+105.03347   1.0         "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+181.06461   0.5904672143379225      "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07237   0.6576681937374738      "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O
+INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N
+SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 4-Methylbenzophenone
+RETENTION_TIME: None
+RETENTION_INDEX: 1786.6
+PRECURSOR_MZ: 196.08788
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 195.08060400000002
+NUM PEAKS: 6
+77.03848    0.13951122747024472     "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05412    0.3212464408280555      "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.03339   0.15718655223648126     "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+119.04899   1.0         "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True"
+181.06439   0.596836383968807       "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True"
+196.08788   0.1726476214143585      "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H3Br3O
+INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N
+SMILES: OC1=C(Br)C=C(Br)C=C1Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4,6-Tribromophenol
+RETENTION_TIME: None
+RETENTION_INDEX: 1677.9
+PRECURSOR_MZ: 327.77258
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 326.765304
+NUM PEAKS: 13
+91.05424    0.12901407531457712
+93.0699     0.39657558528477704
+107.0855    0.13358718047226248
+140.93335   0.3495021204196636      "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
+142.93132   0.33903574676003734
+220.85945   0.10965662403082953     "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2"
+222.85744   0.1729354647790803
+249.84448   0.16940514033039683
+251.84236   0.10406595476734717
+327.77258   0.32630136214157196     "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"
+329.77054   1.0
+331.76843   0.9368398256197722
+333.76639   0.3088559227125945
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H4Cl2N2O2
+INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
+SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,6-Dichloro-4-nitroaniline
+RETENTION_TIME: None
+RETENTION_INDEX: 1755.7
+PRECURSOR_MZ: 205.96413
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 204.95685400000002
+NUM PEAKS: 17
+72.98383    0.1138224732877912      "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+81.0698     0.15770056051847958
+96.98386    0.368135838150289       "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+113.13227   0.10627955859169733
+123.9947    0.6418374496409178      "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.99171   0.23429015589420213
+132.96051   0.1574597127342792      "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.95746   0.11198327202662463
+147.97133   0.22133911368015413     "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
+149.96834   0.158116570327553
+159.97116   0.23778244876510773     "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+161.96817   0.12724426344368542
+169.10082   0.1908937642319145
+175.9661    1.0         "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False"
+177.96314   0.5540265370467683
+205.96413   0.5544425468558416      "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"
+207.96118   0.35856761254160097
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12
+INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N
+SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1-Methylphenanthrene
+RETENTION_TIME: None
+RETENTION_INDEX: 1967.3
+PRECURSOR_MZ: 192.09314
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 191.08586400000002
+NUM PEAKS: 6
+165.06982   0.19283412821144894     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+189.06987   0.4226930634367428      "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07762   0.24139300375152878
+191.0854    0.8124474980164376      "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09314   1.0         "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"
+193.09648   0.15084141884356528
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3O2
+INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N
+SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Triclosan
+RETENTION_TIME: None
+RETENTION_INDEX: 2122.8
+PRECURSOR_MZ: 287.95074
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 286.943464
+NUM PEAKS: 24
+73.04685    0.15816850513503233
+74.01516    0.1252852795739825      "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02615    0.14224039558767593
+79.0543     0.12675922403955878     "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
+85.99185    0.16914225941422595
+87.04412    0.12811905667554202     "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+108.98403   0.1194370483073412      "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
+113.98679   0.16752567516165842
+114.99461   0.2743723849372385      "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
+145.96848   0.44968619246861924
+147.96553   0.3611449220235831
+155.04933   0.1308672499049068      "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O"
+189.01002   0.12139596804868771     "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO"
+218.01298   0.7255135032331685
+219.01636   0.12110117915557246
+220.01001   0.299201217192849
+251.97409   0.16856219094712818
+252.98207   0.26340813997717766     "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True"
+253.97113   0.12531380753138074
+254.97897   0.18220806390262456
+287.95074   1.0         "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"
+289.94778   0.9450076074553062
+290.95123   0.14381894256371244
+291.94488   0.24106124001521492
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3O
+INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N
+SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Drometrizole
+RETENTION_TIME: None
+RETENTION_INDEX: 2085.6
+PRECURSOR_MZ: 225.0898
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 224.082524
+NUM PEAKS: 7
+154.06519   0.12029637550824271     "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+167.07303   0.10978550169456537
+168.08078   0.21080630178661167     "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+196.07574   0.12338601742449751     "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
+224.08197   0.10177629029774606     "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
+225.0898    1.0         "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"
+226.09306   0.15135353726774808
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H22O
+INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N
+SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Enzacamene
+RETENTION_TIME: None
+RETENTION_INDEX: 2079.0
+PRECURSOR_MZ: 254.16666
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 253.15938400000002
+NUM PEAKS: 47
+77.03863    0.10750379130130198     "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.0543     0.12754096794608988     "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05433    0.26903710897851796     "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.07002    0.14613526089327436     "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+95.08562    0.1446684949827451      "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+105.06999   0.4102984082505085      "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True"
+106.0778    0.1765154259193657      "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False"
+108.09341   0.11665266903631291     "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+115.05432   0.5723412131368093      "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True"
+116.06212   0.13786405448328842     "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06991   0.10415630112286205     "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True"
+119.08562   0.138090935506084       "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True"
+128.06213   1.0         "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06993   0.39532227056159025     "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+141.06995   0.4838994081191563      "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07779   0.2048178384209081
+143.0856    0.4794692576214112      "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.08899   0.10577233086417788
+145.06488   0.1487065791516242      "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True"
+148.0883    0.1420135889791548
+149.09615   0.2396460656044389      "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True"
+152.06206   0.15114853542329232
+153.0699    0.23051509952912236     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07773   0.16321701368848837
+155.08554   0.9447285985519418      "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08894   0.1968252578283904
+157.06482   0.42341969406885244     "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+165.06993   0.23625877173778922     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.08554   0.1359455167115785      "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.09334   0.17194198214406547
+169.10121   0.7571218749129295      "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.10907   0.39231510191734364
+171.08046   0.3553573774145912      "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
+172.0883    0.19704815848236498
+181.10112   0.15646829835252535     "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+183.11685   0.5642292214796623      "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+184.12019   0.15269888907906207
+196.12472   0.12664140459254955
+197.09608   0.16433549732718233     "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+198.14032   0.13762125198520894
+211.11182   0.14884390187594781     "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True"
+211.14821   0.559430886865977       "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
+212.11972   0.17141458327528628
+226.17166   0.20477604454828785
+239.14314   0.5064223250926431      "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True"
+254.16666   0.7362627521066102      "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"
+255.16995   0.14387640158737108
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H24ClN3O
+INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
+SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
+RETENTION_TIME: None
+RETENTION_INDEX: 2652.8
+PRECURSOR_MZ: 357.16022
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.152944
+NUM PEAKS: 5
+286.07428   0.15667368831992712     "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True"
+342.13669   1.0         "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True"
+343.14023   0.1996039136905972
+344.13367   0.3198490480102153
+357.16022   0.159671581823949       "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H25N3O
+INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N
+SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Octrizole
+RETENTION_TIME: None
+RETENTION_INDEX: 2571.9
+PRECURSOR_MZ: 323.19928
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.192004
+NUM PEAKS: 2
+252.11322   1.0         "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"
+253.11659   0.1670269056972615
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O
+INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N
+SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzofuran
+RETENTION_TIME: None
+RETENTION_INDEX: 2336.9
+PRECURSOR_MZ: 303.90103
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 302.893754
+NUM PEAKS: 8
+170.99954   0.19919000508114892     "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+240.93722   0.29709477837223897     "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
+242.93437   0.2828107720357474
+303.90103   0.7789640433989897      "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"
+304.90427   0.10288131033864363
+305.8981    1.0
+306.90143   0.12576441402397107
+307.89508   0.46875093403473117
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2425.2
+PRECURSOR_MZ: 391.80484
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 390.797564
+NUM PEAKS: 21
+125.96446   0.11282658898725292
+126.96298   0.1199426027777634
+160.93324   0.13390558087955035
+161.93175   0.23494918241727158
+162.93025   0.12158276979540167
+251.92938   0.35280837640712015
+253.92644   0.3996574793168213
+255.92352   0.1306959585663802
+321.86697   0.491777606459947
+323.86395   1.0
+325.86102   0.6214128891947315
+327.85797   0.19367768217322992
+356.83582   0.224406237118825       "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+358.83295   0.47524141154394733
+360.82993   0.37889927718822597
+362.827     0.10215084362533826
+391.80484   0.3062645411757807      "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
+393.80176   0.7375525810640907
+395.7988    0.7633709830136646
+397.79581   0.39858128139988513
+399.79297   0.12039964195723148
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N
+SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4,6-Trichlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1796.7
+PRECURSOR_MZ: 255.96082
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 254.95354400000002
+NUM PEAKS: 11
+150.04637   0.22973341862993868
+151.05412   0.1124176398547218      "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+186.02303   0.7829112525582804
+187.02635   0.10474341635793466
+188.02004   0.25713584178008586
+220.99202   0.10210375606350011     "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
+255.96082   1.0         "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
+256.9642    0.14152387093300553
+257.95782   0.9481686568268648
+258.96121   0.12526467156016707
+259.9549    0.30203451651377566
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl8
+INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N
+SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2473.0
+PRECURSOR_MZ: 425.76611
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 424.75883400000004
+NUM PEAKS: 32
+143.94353   0.19917683692724733
+155.08545   0.17406773422757627
+165.06982   0.11842331263254445
+167.08545   0.10563069247352032
+169.10109   0.4058375056230976
+177.91374   0.15695306977314818
+179.9108    0.2274249426005877
+181.10103   0.10125548434588039
+183.11674   0.29783547254467807
+190.1676    0.4896651847005007
+197.13242   0.11088573281376884
+199.14803   0.18079266689645906
+214.87974   0.10051352756632334
+225.16374   0.2224999853945516
+226.16644   0.15015978360567625
+281.22656   0.11646851941648312
+285.89044   0.19120109365597743
+287.88751   0.2607399704385724
+289.88458   0.12792737002611454
+309.2576    0.2491695342030391
+337.289     0.11788583213081807
+355.82809   0.28559376989992347
+357.82507   0.5160099083362057
+359.82217   0.3801103003464412
+361.81924   0.10720983355630985
+365.3201    0.16967091003627993
+425.76611   0.10762696516308444     "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"
+427.76276   0.8192248596416407
+428.76608   0.11426543357734169
+429.75974   1.0
+431.75684   0.6385268360509204
+433.7536    0.14203798585024158
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10Cl12
+INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N
+SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Mirex
+RETENTION_TIME: None
+RETENTION_INDEX: 2586.7
+PRECURSOR_MZ: 512.64551
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 511.63823399999995
+NUM PEAKS: 10
+234.84367   0.43369352460900384
+236.84068   0.6650499295086983
+238.83771   0.44043433768188295
+240.83473   0.13064329351758183
+269.81265   0.5226724328502642
+271.80963   1.0
+273.80661   0.7510671782837015
+275.80356   0.33307352323284967
+331.80939   0.1291652453726816
+333.80643   0.10356789930065016
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: beta-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1775.6
+PRECURSOR_MZ: 271.0274
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 270.020124
+NUM PEAKS: 15
+82.94498    0.12358550079761353     "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98396    0.16178388108625344     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.99962    0.10403278897407038     "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+108.96066   0.32232231081818785     "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95768   0.2529851482736695
+145.96838   0.1612639644827754
+146.9762    0.10685685304298619     "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96541   0.10292187634679262
+172.96669   0.1162758131348273
+180.93718   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93419   0.970081435279627
+184.93121   0.31443599291954033
+216.91392   0.3749595571839558      "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+218.91092   0.48447220719713485
+220.90796   0.24157583949292516
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1732.4
+PRECURSOR_MZ: 281.05096
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043684
+NUM PEAKS: 12
+84.98394    0.11674729921669122     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96063   0.16541309679560318     "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95766   0.14710256941891034
+145.96834   0.14364803519859948
+147.96538   0.10023135935718985
+172.96664   0.10793759803436878
+180.93713   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93413   0.9569332500243296
+184.93117   0.30277119313032647
+216.91385   0.2545604316360098      "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+218.91086   0.3215038755594743
+220.9079    0.16083102367457688
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Lindane
+RETENTION_TIME: None
+RETENTION_INDEX: 1798.0
+PRECURSOR_MZ: 281.05078
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043504
+NUM PEAKS: 13
+84.98393    0.12743808552662747     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96062   0.204934009242788       "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95764   0.1805441408131234
+145.96832   0.1555417745473629
+146.97615   0.10705343847465693     "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96536   0.10372616589365341
+172.96664   0.10761468791065139
+180.93712   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93411   0.9626849076540578
+184.93114   0.3142059273939285
+216.91383   0.2599034801934369      "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+218.91086   0.340640567260198
+220.9079    0.16171462447585847
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: delta-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1842.6
+PRECURSOR_MZ: 281.05093
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043654
+NUM PEAKS: 11
+84.98393    0.13729176478711852     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96062   0.21056893250811184     "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95763   0.1600108917772944
+145.96832   0.14426211140229678
+147.96533   0.10273773160498025
+180.93712   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93413   0.9922244956853058
+184.93115   0.3100645363861578
+216.91385   0.308632580354543       "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+218.91084   0.3884841603462439
+220.9079    0.1853256752152787
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N
+SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: epsilon-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1865.9
+PRECURSOR_MZ: 281.05087
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043594
+NUM PEAKS: 12
+84.98395    0.11514677109813332     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96065   0.15902631880748616     "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95767   0.13881215139284905
+145.96837   0.17433819772737866
+147.96539   0.1158377700799888
+172.96669   0.12468671727985782
+180.93716   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93417   0.9604029329413964
+184.9312    0.3096467440121301
+216.9139    0.19383878522112022     "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+218.91093   0.24660810379845877
+220.90796   0.1192696278694617
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6HCl5
+INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
+SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pentachlorobenzene
+RETENTION_TIME: None
+RETENTION_INDEX: 1554.6
+PRECURSOR_MZ: 247.85138
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 246.84410400000002
+NUM PEAKS: 7
+107.97605   0.12669927202096
+214.87953   0.12106185804651452
+242.88576   0.10591030358100334
+247.85138   0.624426461427925       "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"
+249.84834   1.0
+251.84531   0.6362565602567671
+253.84238   0.2065958379626832
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6Cl6
+INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N
+SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Hexachlorobenzene
+RETENTION_TIME: None
+RETENTION_INDEX: 1744.5
+PRECURSOR_MZ: 281.81253
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.805254
+NUM PEAKS: 13
+141.9371    0.2369626242602266
+143.93411   0.14496105624974515
+176.90585   0.10266443391796096     "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3"
+178.90289   0.10278381055486786
+211.87474   0.1600980795817937
+213.87176   0.19777157033881917
+246.84361   0.17558165690825692     "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True"
+248.84064   0.2867803035784051
+250.83769   0.1798511968576649
+281.81253   0.5143492690729664      "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"
+283.80948   1.0
+285.80646   0.7967881436308124
+287.8035    0.34329247999536966
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H8Cl4
+INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
+SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethylene
+RETENTION_TIME: None
+RETENTION_INDEX: 2107.7
+PRECURSOR_MZ: 315.93729
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 314.930014
+NUM PEAKS: 8
+176.0619    0.256180944368024       "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+210.02303   0.11865352352312271
+245.99974   1.0
+247.00301   0.15529878980233494
+247.99667   0.6509146315878063
+249.99373   0.10951290221335282
+315.93729   0.1631848677457494      "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"
+317.9343    0.2064044831477943
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10Cl4
+INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N
+SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethane
+RETENTION_TIME: None
+RETENTION_INDEX: 2185.6
+PRECURSOR_MZ: 301.05832
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 300.051044
+NUM PEAKS: 9
+165.06973   0.584350598804732       "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+176.0619    0.1298604133102326      "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+199.03073   0.2838833840803587      "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.0386    0.19955104110719868
+201.02777   0.12001706628696929     "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2"
+212.03862   0.12325646716197533
+235.00748   1.0         "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.01079   0.11034039904287411
+237.00444   0.6310846305365071
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5
+INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N
+SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4'-Dichlorodiphenyltrichloroethane
+RETENTION_TIME: None
+RETENTION_INDEX: 2336.2
+PRECURSOR_MZ: 321.92813
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 320.920854
+NUM PEAKS: 11
+165.06979   0.5551509838832829      "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+176.06195   0.14979188815851882     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+199.03081   0.17841016698884507     "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.03867   0.15635927820898882
+212.0387    0.18236225921782026
+235.00755   1.0         "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.01086   0.13846487141545197
+237.00452   0.6377077382407667
+239.00159   0.1082383923418258
+245.9997    0.16072943195798148
+247.99672   0.10828610184921679
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O2
+INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N
+SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2339.3
+PRECURSOR_MZ: 319.89587
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 318.888594
+NUM PEAKS: 11
+121.0647    0.11712516374895796
+193.96837   0.2691090071851058
+195.96542   0.19488607042197612
+256.93222   0.26022686673812073     "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O"
+258.92932   0.2220386249057203
+260.9263    0.15915902504862847     "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2"
+284.92712   0.11099202095986661     "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True"
+286.92426   0.10528561787940137
+319.89587   0.34044400778055656     "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"
+321.89291   1.0
+323.88989   0.38846711126989797
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N
+SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4,4'-Trichlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1905.2
+PRECURSOR_MZ: 255.96072
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 254.95344400000002
+NUM PEAKS: 9
+150.04633   0.19675424064870714
+151.05411   0.10741867997880139     "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+186.02295   0.6615747380748548
+188.01996   0.21788215870051034
+255.96072   1.0         "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
+256.96405   0.12984992347004956
+257.9577    0.9656694610290221
+258.96109   0.11713529679908387
+259.95474   0.3100617428074818
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N
+SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',4,5,5'-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2135.0
+PRECURSOR_MZ: 323.88284
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875564
+NUM PEAKS: 14
+126.97234   0.1139760053801036
+127.97086   0.1285862154467484
+184.00738   0.2651781445777974
+253.94518   0.8670228279793929
+255.94218   0.825204831033351
+257.93924   0.26642082185720606
+288.91412   0.2570604940561985      "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
+290.91113   0.35259211821957104
+292.9082    0.15617864584076604
+323.88284   0.5617695117948425      "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+325.87982   1.0
+326.88315   0.10120138105975197
+327.8768    0.6270619122201133
+329.87387   0.20061377955846046
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N
+SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',4,4',5-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2262.5
+PRECURSOR_MZ: 323.88257
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875294
+NUM PEAKS: 9
+184.00722   0.1787996380990768
+253.94498   0.47230986265774205
+255.94197   0.4243421250101838
+257.93903   0.1311869406937006
+323.88257   0.6252434469776557      "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+325.87955   1.0
+326.88287   0.12558926817973268
+327.87649   0.5884716975468778
+329.87357   0.1991025371655954
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
+SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2356.3
+PRECURSOR_MZ: 357.84372
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83644400000003
+NUM PEAKS: 17
+143.95274   0.14435782636369077
+144.95125   0.1882991243292841
+217.96837   0.31862367315063145
+219.96539   0.2029870242125643
+287.9061    0.6930703722038771
+289.90311   0.8783236590668821
+290.90637   0.11433919108504711
+291.90015   0.3660049117831417
+322.87479   0.14695576433353946     "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+324.87183   0.23626033538665936
+326.86887   0.14854607954961016
+357.84372   0.5304308720621329      "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+359.84067   1.0
+360.84402   0.12931632161480763
+361.83768   0.7826022174954016
+362.8411    0.10219905959239332
+363.83466   0.329890068176227
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2293.5
+PRECURSOR_MZ: 367.8283
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 366.821024
+NUM PEAKS: 20
+108.98398   0.11944395091132891     "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+143.95279   0.170697498347331
+144.95128   0.20731272018913255
+145.9498    0.1502604254202101
+217.96841   0.365750055622516
+219.96542   0.22967257145692577
+287.90616   0.7727412056400431
+288.90942   0.10509454227071119
+289.90314   0.9974253577848313
+290.90637   0.12727472080698266
+291.90021   0.4722331599831612
+293.89728   0.10716337973611718
+322.87488   0.22668296126271914     "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+324.87186   0.3732330847527079
+326.8689    0.23192468311172362
+357.84375   0.5179800783357102      "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+359.84073   1.0
+360.84415   0.1242162827512577
+361.83774   0.771675974434451
+363.83472   0.3284025373471181
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2504.8
+PRECURSOR_MZ: 391.80481
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 390.797534
+NUM PEAKS: 23
+125.96443   0.10519364740534816
+126.96295   0.1039246591209955
+160.93321   0.14225803382314006
+161.93175   0.23561916699761715
+162.93027   0.11483723441223193
+251.92937   0.3757637716772571
+253.92639   0.3709422367288854
+255.92346   0.10128636318506751
+321.86694   0.6255620987225311
+323.86392   1.0
+324.8671    0.12798475972994441
+325.86096   0.5885220164813344
+327.85797   0.1862573843328038
+356.83578   0.16020175569234843     "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+358.83282   0.267397136450887
+360.82986   0.2275734503243315
+391.80481   0.4156872600608949      "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
+393.80167   0.8739450953137411
+394.80502   0.12031911900979614
+395.79871   0.784703261517077
+396.80212   0.11182765339555202
+397.79572   0.4226051595181361
+399.79269   0.11401968328038126
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',5,5'-Tetrachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1967.4
+PRECURSOR_MZ: 289.92169
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 288.914414
+NUM PEAKS: 14
+109.99176   0.11956254866316096
+150.04626   0.23743404372439317
+184.00725   0.11146855820268203
+219.98395   1.0
+220.98724   0.1299549538186953
+221.98093   0.6463700995601327
+223.97798   0.10699687266493904
+254.95282   0.4269302843638292      "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
+256.94983   0.41247469795907615
+258.94696   0.12808340158087655
+289.92169   0.6797940185442729      "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+291.91867   0.872578333324925
+292.92203   0.11318539732402363
+293.91571   0.41955968983383474
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N
+SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',4,6-Tetrachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1958.0
+PRECURSOR_MZ: 289.92172
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 288.914444
+NUM PEAKS: 10
+149.02322   0.186950241809456
+150.04628   0.17970502020472892
+219.98398   0.6878177968060808
+220.98724   0.10715940930064821
+221.98097   0.4227938932709468
+289.92172   0.8007852565584458      "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92511   0.11325929556235725
+291.9187    1.0
+292.92203   0.14498303172651028
+293.91571   0.4723283060392258
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N
+SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',5',6-Tetrachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1964.7
+PRECURSOR_MZ: 289.92172
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 288.914444
+NUM PEAKS: 10
+150.04626   0.18666041219279686
+219.98396   0.7420163556850798
+220.98727   0.10269741878905546
+221.98094   0.48662445791189646
+254.9529    0.1141148796956125      "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True"
+256.94998   0.11130339958627042
+289.92172   0.7911178382696651      "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+291.9187    1.0
+292.92203   0.13254535673106965
+293.91568   0.4014158193858514
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N
+SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4',5-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2134.2
+PRECURSOR_MZ: 323.88272
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875444
+NUM PEAKS: 19
+108.98399   0.10010905345871565     "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+126.97229   0.144272806202161
+127.9708    0.14053400754928005
+184.00729   0.3294525483551339
+186.00435   0.10871169991761895
+217.96838   0.10513255513723739
+253.94508   1.0
+254.94836   0.13549704571376575
+255.94206   0.9678750919777395
+256.9454    0.12237433538074367
+257.93912   0.3051480788358078
+288.914     0.4082757165290239      "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
+290.91101   0.5182461418930295
+292.90805   0.24761612065216854
+323.88272   0.611410470123654       "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+325.87967   0.971118588277785
+326.883     0.12489663961157653
+327.87665   0.6057319947617469
+329.87372   0.19973815019105043
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N
+SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4,5-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2258.7
+PRECURSOR_MZ: 323.88266
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875384
+NUM PEAKS: 8
+184.00726   0.2184289123482352
+253.94501   0.5555143003416603
+255.94203   0.5326602426570348
+257.93909   0.16377894634762327
+323.88266   0.6293139761323833      "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+325.87961   1.0
+327.87656   0.6337241179947721
+329.87363   0.20111698346967805
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N
+SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 3,3',4,5,5'-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2316.2
+PRECURSOR_MZ: 323.88278
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.87550400000003
+NUM PEAKS: 9
+184.00734   0.17586729353059583
+253.9451    0.46088696200599566
+255.94211   0.44144316841605397
+257.93915   0.13953787833547612
+323.88278   0.627164070596918       "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"
+325.87973   1.0
+326.88306   0.127401931547596
+327.87665   0.6277911537364534
+329.87369   0.20088246943049248
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N
+SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',4,4',5',6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2305.4
+PRECURSOR_MZ: 357.84381
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83653400000003
+NUM PEAKS: 13
+143.95281   0.12186479809128566
+144.95129   0.15084134008401126
+145.94981   0.11475556872011321
+217.96841   0.2681144200349916
+219.96544   0.16696852719929164
+287.90616   0.5579816661635268
+289.90314   0.7099100408384966
+291.90018   0.3437775651435183
+357.84381   0.523764169746294       "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
+359.84076   1.0
+360.84412   0.1268884227519468
+361.83771   0.785287662262603
+363.83475   0.3267529677769785
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N
+SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4,5,6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2357.8
+PRECURSOR_MZ: 357.84369
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.836414
+NUM PEAKS: 15
+143.95274   0.15132014320375844
+144.95126   0.12949638913900952
+217.96834   0.35604153693235996
+219.96535   0.22503870916652924
+287.90607   0.6502192352411409
+288.90939   0.1014972467115987
+289.90305   0.8121455160810562
+290.9064    0.11906080693812211
+291.90012   0.3805620953764327
+357.84369   0.5513754220069388      "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+359.84064   1.0
+360.84399   0.14428620619443422
+361.83758   0.783697090151979
+362.841     0.10949574069734469
+363.8346    0.31273539429709135
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N
+SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4',5',6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2356.1
+PRECURSOR_MZ: 357.84381
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83653400000003
+NUM PEAKS: 14
+143.95281   0.11765425970710866
+144.95131   0.15066335395025868
+145.9498    0.10964891075316306
+217.9684    0.2721105823389672
+219.96542   0.17258976047659536
+287.90616   0.548282176898278
+289.90314   0.7180832290813438
+291.90018   0.3425441019963851
+357.84381   0.5181126563536642      "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
+359.84076   1.0
+360.84412   0.12112084102657891
+361.83771   0.7953391578255142
+362.8411    0.10102257339307637
+363.83472   0.3337230947178776
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N
+SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4',5,6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2360.8
+PRECURSOR_MZ: 357.84372
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83644400000003
+NUM PEAKS: 11
+143.95276   0.10194138585975374
+144.95126   0.11834447359393176
+217.96837   0.2343739216884521
+219.96538   0.18259496392875968
+287.9061    0.5451058033039716
+289.90308   0.6357453589470978
+291.90015   0.27893575588576824
+357.84372   0.4677077884474014      "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+359.8407    1.0
+361.83765   0.7728497029986188
+363.83469   0.3310555226054107
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N
+SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2504.6
+PRECURSOR_MZ: 391.8049
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 390.797624
+NUM PEAKS: 14
+160.93323   0.11466256087968972
+161.93172   0.1511312870266689
+162.93024   0.11911991420769333
+251.92937   0.3115512336518687
+253.92639   0.30397417964981344
+321.86694   0.4805559537785768
+323.86392   0.8262286041228353
+325.86093   0.5315069749300312
+327.858     0.16546971051123657
+391.8049    0.3772814681212785      "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"
+393.8017    1.0
+395.79868   0.9570116096002315
+397.79565   0.5034961290569777
+399.79269   0.15857337571287303
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Prallethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2097.0
+PRECURSOR_MZ: 286.00912
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 285.001844
+NUM PEAKS: 10
+77.03854    0.2490465293668955      "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+79.05421    0.4322654462242563      "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
+81.06987    0.8927383676582761      "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05422    0.17621662852784134     "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
+93.06988    0.1086651411136537      "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
+95.08552    0.21961098398169338     "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
+103.05421   0.19533943554538521     "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
+105.06987   0.26085430968726164     "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
+123.11674   1.0         "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12013   0.10585812356979404
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Prallethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2102.2
+PRECURSOR_MZ: 299.06155
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 298.054274
+NUM PEAKS: 9
+77.03857    0.25578856152512996     "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+79.05423    0.49189774696707106     "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
+81.06989    0.8716031195840555      "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05425    0.18207105719237435     "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
+95.08554    0.2644887348353553      "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
+103.05423   0.19050259965337954     "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
+105.0699    0.22903812824956674     "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
+123.11678   1.0         "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12021   0.12684575389948008
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Resmethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2394.5
+PRECURSOR_MZ: 338.18805
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 337.180774
+NUM PEAKS: 15
+71.08552    0.11941837275072957     "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
+79.05422    0.13118162048878323     "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06989    0.5417009385809738      "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.0855     0.13361539588286328     "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+85.10119    0.1362745208504693      "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
+91.05424    0.20537233383285822     "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+95.08553    0.15193631621052156     "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+115.05422   0.270211039875607       "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
+123.11678   0.47303128978828407     "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+128.06203   1.0         "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
+129.06982   0.1748938040134759      "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True"
+141.06978   0.21640882919629076     "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
+143.08548   0.7566393618100078      "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
+171.08034   0.22246509898480016     "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
+172.08814   0.12959853973476354
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Resmethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2407.6
+PRECURSOR_MZ: 326.96612
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 325.958844
+NUM PEAKS: 12
+79.05426    0.14477662959164891     "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06992    0.5882551953231137      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05428    0.2173998404810111      "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+95.08557    0.12247026548517438     "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+115.05426   0.2763622658708247      "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
+123.11682   0.5740352168844715      "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+128.06206   1.0         "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
+129.06545   0.1784929837939225
+141.06987   0.21189205297432795     "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
+143.08553   0.6698412698412698      "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
+171.08035   0.19726012989403383     "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
+172.08826   0.1101943151639452
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Tetramethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2448.8
+PRECURSOR_MZ: 327.03519
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 326.027914
+NUM PEAKS: 3
+135.04404   0.11607213506261824     "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
+164.07051   1.0         "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07387   0.10446204421042031
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Tetramethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2468.0
+PRECURSOR_MZ: 327.03525
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 326.02797400000003
+NUM PEAKS: 7
+79.05426    0.15483202084206685     "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
+81.06992    0.19882971728029697     "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+107.04917   0.18171135304251004     "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+123.11681   0.17848686661427257     "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+135.04407   0.1242956593195492      "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
+164.07054   1.0         "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07394   0.1358851419432427
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22ClF3O2
+INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N
+SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Bifenthrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2464.2
+PRECURSOR_MZ: 355.06982
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 354.062544
+NUM PEAKS: 6
+165.06984   0.621564578609167       "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True"
+166.07752   0.7657504519268457      "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False"
+167.08099   0.1262454620172233
+179.08542   0.10610962100334094     "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+181.10103   1.0         "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"
+182.10442   0.13922533078281138
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H23NO3
+INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N
+SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Fenpropathrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2481.2
+PRECURSOR_MZ: 349.16678
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 348.159504
+NUM PEAKS: 11
+97.1012     0.3281252992326541      "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True"
+125.09609   0.17618566686926293     "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True"
+141.06982   0.11818114927513881     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06195   0.18774978052072278
+153.06973   0.1101055214031353      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+180.08066   0.17173207703495844     "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06464   1.0         "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06801   0.1425798869291145
+209.08347   0.16276643675519417
+210.06744   0.129631365529003       "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"
+265.0733    0.25570973701796457
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Phenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2517.1
+PRECURSOR_MZ: 344.97644
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 343.96916400000003
+NUM PEAKS: 16
+79.05424    0.18103173233329672     "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06992    0.7301574848451564      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03856    0.10629573258435193     "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05427    0.11011386400129712     "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+95.08556    0.14984335200556506     "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+115.05421   0.12745759520484537     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+123.1168    0.8356111363909766      "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12017   0.10623296878023777
+153.06979   0.2483772941477983      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07768   0.10013441914714451
+155.08546   0.15347842232717726     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06982   0.2071205535767523      "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.05693   0.23700135465210545
+181.06467   0.11844575899745284     "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+183.08037   1.0         "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08824   0.26381718995988346
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Phenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2532.4
+PRECURSOR_MZ: 344.97592
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 343.968644
+NUM PEAKS: 15
+79.05424    0.2212694825617967      "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.0699     0.7819770286326678      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05425    0.11592502853947767     "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+95.08554    0.1661335414579596      "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+115.05424   0.10376954080562868     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+123.1168    1.0         "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022   0.1092339771218228
+153.06978   0.24717983365561588     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07761   0.10073270740628568
+155.08539   0.15112876546373738     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06981   0.20661999394264147     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.0569    0.24452042028749155
+181.06467   0.14259837383221116     "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+183.08034   0.9423153088087971      "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08366   0.260331290916292
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cyphenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2652.8
+PRECURSOR_MZ: 375.18237
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 374.175094
+NUM PEAKS: 14
+77.03858    0.11206461383139828     "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05424    0.25956270432987727     "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.0699     0.9871316776391426      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05426    0.1196312613810255      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06992    0.10701137243604822     "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+95.08556    0.229211541053622       "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+121.10117   0.26194132214149607     "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11679   1.0         "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12021   0.10449796628177106
+152.06197   0.2242058720145043
+153.06972   0.1266376122905825      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+180.08072   0.11234476215143338     "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468   0.6705297181866475      "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+209.08353   0.10903319757592415
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N
+SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cyphenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2656.7
+PRECURSOR_MZ: 365.31995
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 364.312674
+NUM PEAKS: 14
+77.03859    0.11065027172558209     "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425    0.24311649299496435     "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06992    0.9506375579598145      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05428    0.11884878097422347     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995    0.10080333549384254     "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+95.08556    0.22104190556912798     "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+121.10118   0.2527234880590318      "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11681   1.0         "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022   0.101638455402104
+152.06198   0.22234132721743033
+153.06979   0.10410018946003889     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+180.08069   0.10850638181183626     "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468   0.646750511043526       "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+209.08356   0.10535286932243107
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Flucythrinate_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2833.7
+PRECURSOR_MZ: 451.1593
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 450.152024
+NUM PEAKS: 8
+107.0492    0.28126786850934826     "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+152.06204   0.11462277891057385
+157.04596   1.0         "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
+181.06477   0.45840211023723987     "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+184.03307   0.19032996731074214
+199.0929    0.4239705041481913      "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
+225.04298   0.32955195218521754
+225.07846   0.32934562147349794
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Flucythrinate_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2862.3
+PRECURSOR_MZ: 451.15881
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 450.151534
+NUM PEAKS: 7
+107.04916   0.2662992801291935      "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+157.04588   1.0         "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
+181.06467   0.33440143061777505     "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+184.03294   0.1652637245330876
+199.0928    0.3905677764294773      "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
+225.04286   0.23083127286661861
+225.07837   0.2601808344662099
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N
+SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Fenvalerate
+RETENTION_TIME: None
+RETENTION_INDEX: 2945.0
+PRECURSOR_MZ: 419.1279
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 418.120624
+NUM PEAKS: 13
+115.05422   0.13834418866958106     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+125.01525   1.0         "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01859   0.1006623852114002
+127.01228   0.32405119542549976
+141.06985   0.11812908078993653     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.00226   0.2683253513372186
+152.06195   0.11785334721816951
+167.06209   0.18376884067864369     "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
+169.06471   0.14544544356965217     "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+181.06465   0.42773326480149415     "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+209.08351   0.10335101062154273
+225.04283   0.5379544138341512      "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07832   0.5269313173550636
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N
+SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Fenvalerate
+RETENTION_TIME: None
+RETENTION_INDEX: 2965.3
+PRECURSOR_MZ: 419.12869
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 418.121414
+NUM PEAKS: 8
+125.01526   1.0         "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
+127.01229   0.2448858925616286
+141.06985   0.12025130391985228     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+167.06207   0.1791068933510823      "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
+169.03462   0.11994080748890966
+181.06467   0.3667458322460453      "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+225.04283   0.49084531001747367     "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07834   0.28912502766391074
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Br2NO3
+INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N
+SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Deltamethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 3045.5
+PRECURSOR_MZ: 489.12466
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 488.117384
+NUM PEAKS: 15
+77.03859    0.17871327345759805     "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05428    0.34011824705510674     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0621     0.11608069684524078     "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06994    0.2044274946969355      "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+147.06555   0.10369183553730198     "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+171.98817   0.5830888658211851
+180.08067   0.19115855034526336     "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.0647    1.0         "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06799   0.10088233966692242
+191.00095   0.10227016292819426
+207.03229   0.4587263618720946
+229.00143   0.11325991785891591
+252.90463   0.28197635058897863
+254.90257   0.10021663582614974     "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O"
+266.99918   0.15253644446450332     "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11Cl3NO4P
+INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N
+SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Chlorpyrifos oxon
+RETENTION_TIME: None
+RETENTION_INDEX: 1968.1
+PRECURSOR_MZ: 307.92197
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 306.914694
+NUM PEAKS: 19
+97.97922    0.13879261662477438     "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
+98.98415    0.24827355840742915     "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+106.94496   0.15296032598465303     "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.94201   0.11051071667164945
+109.0049    0.43091834512591676     "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True"
+168.92459   0.2433996596944632      "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P"
+170.9216    0.24906342158393405
+196.91951   0.5189364160142913      "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False"
+198.91653   0.4678573669505007
+200.91356   0.15024009625996096
+241.91696   1.0         "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P"
+243.91408   0.6419760605020429      "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO"
+245.9111    0.10030524151727549
+269.94836   0.7031406288639627      "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True"
+271.94546   0.4550128629587389      "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P"
+277.89368   0.13607976879892814     "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True"
+279.89072   0.13491527425599686     "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P"
+297.97955   0.3228122820032997      "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"
+299.97653   0.20004023134870982
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H19ClF3NO3
+INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
+SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: lambda-Cyhalothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2585.3
+PRECURSOR_MZ: 449.1003
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 448.093024
+NUM PEAKS: 8
+141.05103   0.4631929584399054      "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+152.062     0.12213888588685952     "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+161.05722   0.14425399570109393     "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
+180.08073   0.15807774055261356     "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.0647    1.0         "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06804   0.1305368829328626
+197.03386   0.2771608007012741      "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
+209.08357   0.1316406690923064
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H14ClF7O2
+INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N
+SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Tefluthrin
+RETENTION_TIME: None
+RETENTION_INDEX: 1811.8
+PRECURSOR_MZ: 383.08758
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 382.080304
+NUM PEAKS: 5
+127.03537   0.168334265377461       "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+141.051     0.2939479080255476      "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+161.05719   0.1010266564620506      "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
+177.03206   1.0         "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True"
+197.03381   0.1809211974993059      "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12Cl2F4O2
+INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
+SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Transfluthrin
+RETENTION_TIME: None
+RETENTION_INDEX: 1902.5
+PRECURSOR_MZ: 338.04614
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 337.038864
+NUM PEAKS: 6
+91.05428    0.47580434751839906     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03094   0.44154265093458106     "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02795   0.14968665704040918     "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2"
+143.01034   0.17482552964667433     "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True"
+163.01645   1.0         "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"
+165.00458   0.14328053134377622
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
+SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Permethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2686.3
+PRECURSOR_MZ: 375.05478
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 374.047504
+NUM PEAKS: 9
+91.05429    0.15175561626672698     "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+127.03095   0.19163763551255503     "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+153.06985   0.14876642246854715     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08548   0.12241669131849583     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+163.00758   0.10724868185219344     "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.06987   0.14995319052673708     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.05693   0.15806323629213287
+183.08038   1.0         "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08372   0.1565472358048967
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N
+SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Permethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2701.9
+PRECURSOR_MZ: 375.05478
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 374.047504
+NUM PEAKS: 10
+91.05429    0.19547604416885464     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03095   0.24765841759305812     "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02797   0.11401085600432005
+153.06985   0.16680399605236207     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08548   0.12323892519970951     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+163.00758   0.14838509952889037     "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.06987   0.16623745414595087     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.05696   0.18142608420386197
+183.0804    1.0         "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08377   0.15932582909707094
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Allethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2071.8
+PRECURSOR_MZ: 285.00964
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 284.002364
+NUM PEAKS: 11
+77.03857    0.168145974255276       "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05422    0.6805053505601087      "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
+81.06988    1.0         "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05424    0.26549395750569654     "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
+93.0699     0.25041456402180784     "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
+95.08552    0.24526681221144556     "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
+105.06988   0.15652625174474785     "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
+108.05694   0.11944812283024946     "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
+121.06475   0.10535294608878232     "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
+123.11676   0.963381172231965       "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+136.08823   0.19858511387089461     "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Allethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2075.1
+PRECURSOR_MZ: 301.05789
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 300.050614
+NUM PEAKS: 13
+77.03854    0.18083572381843563     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05421    0.7096404301339183      "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
+81.06986    0.9422371872555185      "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05421    0.4500184080136219      "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
+93.06988    0.2500076700056758      "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
+95.0855     0.24281703968460935     "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
+105.06985   0.1285608001349921      "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
+107.08549   0.13308610348371658     "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
+108.05691   0.12214867539001979     "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
+121.06473   0.1156138305542346      "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
+123.11674   1.0         "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12011   0.10184233536332817
+136.08816   0.2136441730966881      "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cypermethrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2809.3
+PRECURSOR_MZ: 415.03662
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 414.02934400000004
+NUM PEAKS: 10
+77.03856    0.12844251489996283     "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05423    0.2176794230367931      "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+93.06992    0.12353608819352901     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07774    0.18497330476340743     "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+127.03088   0.26016531197035786     "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+163.00751   0.1320587142515409      "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+181.06467   1.0         "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06804   0.11046331122726834
+209.08348   0.17916600925299145     "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+285.00958   0.1042717468202385      "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cypermethrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2817.3
+PRECURSOR_MZ: 402.05316
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 401.045884
+NUM PEAKS: 13
+77.03857    0.10345761313158014     "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05425    0.6526462377584507      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03088   0.8703475665185968      "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02791   0.28804631641383044
+152.06195   0.22009967312887233
+153.06969   0.12444312635793356     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+163.00752   0.4781473434467819      "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00453   0.2950414874892816
+180.08063   0.16545352563069365     "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06464   1.0         "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06812   0.1477689594924794
+209.08368   0.20075818628430697
+227.02203   0.12793748831451837     "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cypermethrin_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2831.8
+PRECURSOR_MZ: 415.03766
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 414.030384
+NUM PEAKS: 11
+77.03857    0.1779667495868692      "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05426    0.24018042495133585     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03088   0.6830566386149386      "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02792   0.23427015519603864
+153.06978   0.17265632810524398     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+163.00751   0.39861093958586946     "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00459   0.2778120828261087
+180.08069   0.1329369630034756      "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468   1.0         "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+207.03229   0.24093317572613987     "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+209.08345   0.15510782566762524     "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cypermethrin_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2841.7
+PRECURSOR_MZ: 415.03699
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 414.029714
+NUM PEAKS: 32
+77.03857    0.1638127395021036      "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05423    0.11922180239569097     "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+91.05426    0.755821743441327       "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.08554    0.12224991290832596     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+105.06989   0.12653750301471178     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04913   0.3217836374842565      "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.10128   0.15277219497816008     "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+115.05424   0.20360693517699707     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04948   0.16113299568561246     "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+127.03089   1.0         "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.062     0.11873944850872256     "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02788   0.3515287938473082
+133.06482   0.10603746281855454     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+141.06982   0.32775946619503177     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06195   0.23750569445561004
+153.06984   0.19398665487579386     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08553   0.10367928826004234     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+157.04588   0.40600798563657314
+163.00749   0.5632821502264383      "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00453   0.31369081115845326
+168.0571    0.13203097783851864     "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03462   0.2486266312940483
+169.06461   0.2514135648631991      "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+180.08069   0.17898008950344346     "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468   0.9590267170458504      "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06798   0.15290618216898463
+197.05962   0.15931076989039847     "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+199.0928    0.16102580593295282     "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO"
+206.05988   0.1633571830533001      "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+209.08369   0.5056140632955489      "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+225.04286   0.3618994024171289      "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+225.07803   0.1171851970951577      "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cyfluthrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2764.2
+PRECURSOR_MZ: 401.0545
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 400.047224
+NUM PEAKS: 10
+91.05431    0.547629697062182       "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03095   0.5992138455790653      "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02802   0.20487899852135613
+163.00761   0.36812443761543684     "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00465   0.1845884265861218
+199.05534   0.4482869305774078      "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+206.06009   1.0         "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03238   0.17336967675056172     "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+227.0222    0.19764364156830966     "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
+227.0398    0.12344834481343303     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cyfluthrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2779.2
+PRECURSOR_MZ: 401.05386
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 400.046584
+NUM PEAKS: 14
+91.05428    0.6327636337242813      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03091   0.8218831254776553      "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06203   0.1034852295093866      "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02795   0.2641225871734332
+163.00754   0.44051883509736695     "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00456   0.27428410405734854
+170.05249   0.10751141035876986     "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+199.05527   0.6655366604473629      "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+206.06003   1.0         "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03232   0.12467071134887732     "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06331   0.1544977520846053
+226.04178   0.167887044919882       "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.02212   0.15232028418090915     "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+227.03966   0.13108356780250793     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cyfluthrin_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2787.2
+PRECURSOR_MZ: 431.08688
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 430.079604
+NUM PEAKS: 7
+77.03859    0.13598754087228657     "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05429    0.33235904135574207     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+163.00755   0.39504587291394494     "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+206.06004   1.0         "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03236   0.24363942339629327     "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+226.04187   0.14731737561170036     "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.03975   0.13536753688654665     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cyfluthrin_Isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2793.6
+PRECURSOR_MZ: 429.08887
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 428.081594
+NUM PEAKS: 10
+127.03092   0.48260238542693934     "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02791   0.2632063710622779
+163.00755   0.2655880765867183      "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00456   0.196993096775394
+170.05254   0.10753958655080662     "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+199.05522   0.3751930483970005      "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+206.06003   1.0         "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.0323    0.21181363154271254     "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06334   0.10978173901717433
+226.04182   0.16675660085964683     "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl6O2
+INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N
+SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2796.5
+PRECURSOR_MZ: 389.813293457031
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 388.80601745703103
+NUM PEAKS: 13
+261.88931   0.184873825589
+263.88635   0.2360031742993412
+265.88342   0.11072761640426855
+324.8526    0.25167248887400107     "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O"
+326.84967   0.4096204000574245
+328.84668   0.25662076693624286     "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2"
+354.84448   0.1258583768004977
+387.81625   0.528504091496387       "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"
+389.81326   1.0
+390.81659   0.12695881386482907
+391.81024   0.8043642628128439
+392.81351   0.10536101673286437
+393.80704   0.33757158124770703
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12HCl7O2
+INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N
+SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2956.7
+PRECURSOR_MZ: 425.771240234375
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 424.763964234375
+NUM PEAKS: 16
+211.88673   0.11870125249586526
+212.88522   0.10467431002328353
+295.85001   0.16161239215508005
+297.84705   0.26129508763621007
+299.84409   0.17514624976024154
+358.81348   0.2143645873220598      "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O"
+360.81058   0.40865046197135146
+362.80759   0.32697649682915814     "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2"
+364.80456   0.1462915077844092
+421.77728   0.44904631217281815     "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"
+423.77426   1.0
+424.77759   0.13174457647233725
+425.77124   0.9570348204658515
+426.77435   0.12390183668314844
+427.76782   0.5087323103484505
+429.7648    0.16278225107853617
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H12O
+INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N
+SMILES: COC1=CC=C(C=C1)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Estragole
+RETENTION_TIME: None
+RETENTION_INDEX: 1202.2
+PRECURSOR_MZ: 148.08815
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 147.08087400000002
+NUM PEAKS: 12
+77.0386     0.2448678043679571      "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04646    0.13735712824658236     "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+91.05427    0.5273310814726836      "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+103.05427   0.19756825159830083     "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
+105.06993   0.28634415391833234     "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
+115.05426   0.49127674269906446     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06207   0.16214757793454446     "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06987   0.5735036306364669      "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True"
+121.06479   0.37853347038546437     "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True"
+133.06482   0.15498913507873804     "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
+147.08041   1.0         "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.08815   0.8900286027438449      "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O2
+INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N
+SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzyl benzoate
+RETENTION_TIME: None
+RETENTION_INDEX: 1776.6
+PRECURSOR_MZ: 212.08305
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 211.075774
+NUM PEAKS: 5
+77.03856    0.30732997361585906     "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05422    0.5078508892216427      "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+105.03348   1.0         "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+167.08539   0.21308147171458564     "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+194.07245   0.418241401060209       "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14O2
+INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N
+SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzyl cinnamate
+RETENTION_TIME: None
+RETENTION_INDEX: 2110.2
+PRECURSOR_MZ: 238.0988
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 237.09152400000002
+NUM PEAKS: 11
+77.03857    0.25530284412480553     "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05424    0.8788962682936076      "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+103.05421   0.5969465451521284      "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.06203   0.13535259199795555     "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+115.05421   0.3495743177168721      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+131.04913   0.7932030671435805      "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True"
+178.07758   0.22638491935402022     "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+191.0854    0.14728061355363228     "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09318   1.0
+193.09659   0.14063125529755255
+193.10103   0.5960646715411162      "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O3
+INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
+SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzyl salicylate
+RETENTION_TIME: None
+RETENTION_INDEX: 1882.4
+PRECURSOR_MZ: 228.07799
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 227.070714
+NUM PEAKS: 1
+91.05424    1.0         "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16O
+INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N
+SMILES: CC1(C2CCC1(C(=O)C2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Camphor
+RETENTION_TIME: None
+RETENTION_INDEX: 1156.5
+PRECURSOR_MZ: 152.11949
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 151.11221400000002
+NUM PEAKS: 6
+79.04166    0.17295512443673125
+81.06988    0.5005549937250594      "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+93.06992    0.28918492676187163     "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+95.08552    1.0         "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+108.09333   0.4561044864433972      "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.10117   0.22366733227110377     "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H18O
+INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N
+SMILES: CC1(C2CCC(O1)(CC2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Eucalyptol
+RETENTION_TIME: None
+RETENTION_INDEX: 1037.8
+PRECURSOR_MZ: 154.13515
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 153.12787400000002
+NUM PEAKS: 18
+77.03862    0.11760568715361831     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.04168    0.3959208513702351
+81.0699     0.5621251740091613      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08554    0.10888754985718681     "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09339    0.2554923599808266      "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+91.05428    0.16958389177536887     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06993    1.0         "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07328    0.12440949612156142
+95.08556    0.1812670289520717      "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True"
+96.09336    0.14810610956475198     "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False"
+107.08556   0.10533055824225436     "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.09336   0.31074923958294093     "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+111.08046   0.40283157593591057     "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True"
+121.10119   0.10458978088533957     "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+125.09611   0.32708022954855853     "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True"
+136.1247    0.10420559890448972
+139.11172   0.8219426795163298      "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True"
+154.13515   0.12456164254845895     "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6O2
+INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
+SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Coumarin
+RETENTION_TIME: None
+RETENTION_INDEX: 1446.8
+PRECURSOR_MZ: 146.03621
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 145.02893400000002
+NUM PEAKS: 4
+89.0386     0.4870012773407293      "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04643    0.3448134504394033      "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False"
+118.04131   1.0         "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False"
+146.03621   0.585238617405628       "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16
+INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N
+SMILES: CC1=CCC(CC1)C(=C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Limonene
+RETENTION_TIME: None
+RETENTION_INDEX: 1032.9
+PRECURSOR_MZ: 136.1247
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 135.117424
+NUM PEAKS: 11
+77.03864    0.32255587786324036     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.0417     0.7359610110090299
+80.04501    0.14367685985362702
+91.0543     0.7038486937777477      "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True"
+92.06211    0.3941772703044063      "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False"
+93.06995    1.0         "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True"
+94.07774    0.5305811253970546      "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False"
+95.08557    0.1434212179350485      "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True"
+105.06997   0.120635293635408       "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True"
+107.08558   0.2317084217741205      "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True"
+121.10121   0.24485442413059452     "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N
+SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Isomethyl-alpha-ionone
+RETENTION_TIME: None
+RETENTION_INDEX: 1479.9
+PRECURSOR_MZ: 206.1664
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 205.15912400000002
+NUM PEAKS: 7
+79.05421    0.14229954294402963     "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True"
+91.05421    0.319914518209734       "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True"
+105.06989   0.14183770259524306     "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True"
+107.08549   0.5066771645246941      "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True"
+123.08036   0.15018819003067244     "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True"
+135.08035   1.0         "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"
+150.10378   0.1850430251355921
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N
+SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: delta-Iraldeine
+RETENTION_TIME: None
+RETENTION_INDEX: 1500.3
+PRECURSOR_MZ: 205.15871
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 204.15143400000002
+NUM PEAKS: 3
+176.11955   0.11381433734092396     "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False"
+191.14296   1.0         "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
+192.14627   0.13017957564307234
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H10O2
+INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
+SMILES: C=CCC1=CC2=C(C=C1)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Safrole
+RETENTION_TIME: None
+RETENTION_INDEX: 1296.0
+PRECURSOR_MZ: 162.06741
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 161.060134
+NUM PEAKS: 11
+77.0386     0.3248874952431303      "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645    0.28926145004428394     "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+103.05426   0.5039545514268339      "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
+104.06206   0.49785614516618326     "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
+105.06993   0.1084593602283411      "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
+131.04918   0.7429122286952542      "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05696   0.40188961593438544     "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
+135.04404   0.34041972120841657     "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True"
+161.05968   0.3536892238065684      "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.06741   1.0         "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"
+163.07077   0.10880404704966243
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N
+SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Cashmeran
+RETENTION_TIME: None
+RETENTION_INDEX: 1493.7
+PRECURSOR_MZ: 206.16634
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 205.159064
+NUM PEAKS: 18
+77.03856    0.1141222566136305      "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
+79.05422    0.15491278409023013     "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True"
+91.05421    0.48464569043732547     "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
+92.06203    0.12381189997513202     "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False"
+93.06989    0.15769115481127444     "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+105.06986   0.22726797025855275     "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True"
+107.08548   0.4077774757505771      "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True"
+119.08548   0.19963438915529758     "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True"
+121.10109   0.38936963764576604     "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True"
+133.1011    0.14983245876123258     "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True"
+135.08037   0.2753259975524476      "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True"
+149.09595   0.18021145454021725     "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True"
+163.11159   0.6988833812600606      "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True"
+164.11935   0.14881578992055705
+173.13232   0.21249127199391496     "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+191.14282   1.0         "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True"
+192.14613   0.14205363709582775
+206.16634   0.5569541469459746      "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N
+SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Celestolide
+RETENTION_TIME: None
+RETENTION_INDEX: 1696.1
+PRECURSOR_MZ: 244.181
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 243.17372400000002
+NUM PEAKS: 6
+128.06143   0.12371599499868        "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
+131.08493   0.12904198125290134     "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+173.09522   0.45909119459511977
+229.15759   1.0         "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True"
+230.16087   0.17592855895050794
+244.181     0.4523661317596579      "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N
+SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Phantolide
+RETENTION_TIME: None
+RETENTION_INDEX: 1737.4
+PRECURSOR_MZ: 244.18102
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 243.173744
+NUM PEAKS: 5
+145.10046   0.11810808235029101     "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
+187.14716   0.18011601567990204
+229.15759   1.0         "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True"
+230.16087   0.1742571347982541
+244.18102   0.1301659539730184      "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Iprovalicarb isomer 2
+RETENTION_TIME: None
+RETENTION_INDEX: 2205.1
+PRECURSOR_MZ: 320.98029
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 319.97301400000003
+NUM PEAKS: 9
+72.08071    0.22587526919209258     "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+91.0542     0.22427271509295071     "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+98.05999    0.43331789292910683     "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+116.07054   0.9714509082687742      "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True"
+117.06978   0.2333563734106343      "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08544   0.5147344085538571      "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True"
+120.08067   0.1344525152380423      "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True"
+134.09628   1.0         "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
+135.09959   0.10297833598370346
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+SMILES: CC(C)OC(=O)NC1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Propham
+RETENTION_TIME: None
+RETENTION_INDEX: 1428.8
+PRECURSOR_MZ: 179.09396
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 178.08668400000002
+NUM PEAKS: 4
+93.05727    1.0         "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+120.08067   0.28110377876761655     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+137.04703   0.6101439390017424
+179.09396   0.2754030792456191      "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Propoxur
+RETENTION_TIME: None
+RETENTION_INDEX: 1588.6
+PRECURSOR_MZ: 166.07762
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 165.070344
+NUM PEAKS: 2
+110.03617   1.0         "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
+152.08307   0.11632995188805319     "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18ClN3O4
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pyraclostrobin
+RETENTION_TIME: None
+RETENTION_INDEX: 2964.2
+PRECURSOR_MZ: 387.39896
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 386.391684
+NUM PEAKS: 2
+132.0443    1.0         "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True"
+164.0705    0.23821040320087175     "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16ClNOS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Thiobencarb
+RETENTION_TIME: None
+RETENTION_INDEX: 1957.0
+PRECURSOR_MZ: 257.06329
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 256.056014
+NUM PEAKS: 6
+72.04432    0.5929045335426067      "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+89.03851    0.1614245767415413      "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+100.0756    1.0         "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
+125.01517   0.4235410543437568      "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+127.01216   0.13341118022531712
+257.06329   0.1340559132429174      "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+SMILES: CC(C)C1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Isoprocarb
+RETENTION_TIME: None
+RETENTION_INDEX: 1511.8
+PRECURSOR_MZ: 162.06744
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 161.06016400000001
+NUM PEAKS: 4
+91.05419    0.1643406181642489      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06985    0.11887193147785352     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+121.06469   1.0         "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
+136.08818   0.2587468224712209      "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10Cl2N2O2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Linuron
+RETENTION_TIME: None
+RETENTION_INDEX: 1954.1
+PRECURSOR_MZ: 248.0112
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 247.003924
+NUM PEAKS: 34
+69.06981    0.429597513009656       "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07766    0.16370099857900122     "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08546    0.30060809879232425     "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+72.98389    0.10070869802286485     "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+83.08545    0.3575045155336436      "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09332    0.17147977172565787
+85.1011     0.5662371800068036
+89.03851    0.14934378401372916     "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03379    0.16042909867384994     "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+96.98391    0.17962054967918406     "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.10112    0.1751497037103241
+98.98093    0.11704810541579976
+99.04396    0.11865270471285225     "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+108.98388   0.18314879748585064     "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+111.11673   0.196697130497017
+123.99477   0.5673512541301458      "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.00257   0.7076934162237737      "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
+125.99178   0.24530969944247796
+127.01214   0.23040584029802869
+132.9605    0.6002860704014478      "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.01334   0.26527054056844107
+134.9575    0.37286945448473724
+158.96364   0.17669090886416403     "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False"
+159.97142   1.0         "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+160.9792    0.3223259622919165      "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
+161.96841   0.6175594155544978
+162.97624   0.13768168657519897
+163.96542   0.12257032419695556
+172.96663   0.1261259388741893      "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+186.95848   0.4502044201306543
+187.96631   0.10867696076699292     "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+188.95548   0.2970642622619169
+248.0112    0.7190828842048815      "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"
+250.00818   0.4528794451245747
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11BrN2O2
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Metobromuron
+RETENTION_TIME: None
+RETENTION_INDEX: 1843.9
+PRECURSOR_MZ: 257.99976
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 256.992484
+NUM PEAKS: 17
+90.03382    0.3274161193908541      "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04161    0.8064018946724378      "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+116.93333   0.10693448908151358     "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
+118.9313    0.11244330789518343
+142.949     0.24868779860601298     "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
+144.94694   0.25042905947078464
+168.95209   0.19387580398087417
+169.95987   1.0         "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True"
+170.95      0.3551972732852014
+171.95775   0.9920195502862215
+172.96568   0.15721563074658418
+196.94698   0.38548335934092853
+197.95477   0.11785504506582549     "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True"
+198.94492   0.39930996776362654
+199.95273   0.1183248374352836
+257.99976   0.8012772632910602      "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"
+259.99765   0.785952286253879
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11ClN2O2
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Monolinuron
+RETENTION_TIME: None
+RETENTION_INDEX: 1705.3
+PRECURSOR_MZ: 214.05022
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 213.042944
+NUM PEAKS: 13
+72.98392    0.10535490417145596     "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+75.02291    0.14299648086462505     "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+90.03381    0.3275971793171094      "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+98.99955    0.5958452378480302      "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.99663   0.19381221750316877
+125.00259   0.22193191289417227     "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
+126.01041   1.0         "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.01817   0.21839547296601264     "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False"
+128.00742   0.32852521232686793
+152.99745   0.286286324801985
+154.00523   0.10043379461164714     "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True"
+214.05022   0.6355426972546021      "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"
+216.04733   0.2031319409071902
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pirimicarb
+RETENTION_TIME: None
+RETENTION_INDEX: 1829.6
+PRECURSOR_MZ: 238.1422
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 237.134924
+NUM PEAKS: 3
+72.04431    0.11150547642532231     "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+166.09738   1.0         "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
+238.1422    0.1533218087132717      "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N
+SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benalaxyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2388.6
+PRECURSOR_MZ: 325.16748
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 324.160204
+NUM PEAKS: 9
+91.05426    0.22138271111950902     "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+148.11203   1.0         "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+149.11537   0.1093025842571651
+176.10707   0.25571026608033676     "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True"
+204.10211   0.12276655701565245     "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True"
+206.11768   0.21344870912053093     "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
+207.12549   0.11449717796185789     "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False"
+234.11256   0.1012714124651347      "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True"
+266.15402   0.10359642405908875     "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H18ClNO5
+INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N
+SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzoximate
+RETENTION_TIME: None
+RETENTION_INDEX: 1925.6
+PRECURSOR_MZ: 344.98682
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 343.97954400000003
+NUM PEAKS: 6
+140.97365   0.10227554773894681     "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2"
+183.99214   0.3394309021913436      "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O"
+185.98914   0.1020113493797883
+199.01553   1.0         "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True"
+200.01884   0.10184204428449267
+201.01256   0.3140141716969388      "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12Cl2N2O
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Boscalid
+RETENTION_TIME: None
+RETENTION_INDEX: 2830.2
+PRECURSOR_MZ: 342.03207
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 341.024794
+NUM PEAKS: 10
+111.99476   0.3160822892636347      "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True"
+113.99184   0.12400786728746356
+139.98964   1.0         "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True"
+141.98671   0.3051085037835564
+166.06508   0.11609455578038365     "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True"
+167.07283   0.14631701355122276
+204.03365   0.1062940767850939      "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N"
+307.06305   0.13979341011406635     "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
+342.03207   0.4581508119249985      "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"
+344.02899   0.2984238654054973
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H18ClF3N2O6
+INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N
+SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Butafenacil
+RETENTION_TIME: None
+RETENTION_INDEX: 2741.7
+PRECURSOR_MZ: 474.08041
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 473.073134
+NUM PEAKS: 5
+179.98451   0.37049869248193085     "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True"
+181.98148   0.11965460952179899     "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2"
+331.00891   1.0         "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"
+332.0123    0.13923764545821748
+333.00571   0.32110895205296974
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17ClN4
+INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N
+SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Myclobutanil
+RETENTION_TIME: None
+RETENTION_INDEX: 2197.7
+PRECURSOR_MZ: 288.11359
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 287.106314
+NUM PEAKS: 16
+82.03995    0.1146431042219639      "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+125.0152    0.2626570540410046      "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.01221   0.10794490477356834
+128.04938   0.16740667542899787     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+137.0152    0.161972384205126       "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+150.01045   0.5049080294895553      "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True"
+152.03859   0.470306270279257
+154.03566   0.10749242930383439
+163.01825   0.1302588500595169
+164.026     0.14877878559820573     "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True"
+179.02441   1.0
+179.06207   0.30353192723485456     "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
+180.0277    0.1128520078818985
+181.02135   0.3269512460383307
+206.07307   0.10884834262370184     "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True"
+245.05876   0.20821515796837928     "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Oxadixyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2295.7
+PRECURSOR_MZ: 278.12595
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 277.118674
+NUM PEAKS: 12
+77.03852    0.13491172110709232     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+91.05418    0.43739512183683593     "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+103.05415   0.13115067055422935     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06986   0.3145969532611619      "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+117.06985   0.11243884402649401     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.0651    0.23552649889106986     "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+120.05232   0.3526092775444884
+131.07288   0.12458339540776286     "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08066   1.0         "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08403   0.1736467175870348
+163.09906   0.29109583512344017     "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False"
+233.09195   0.19269210401593476     "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H16F3NO4
+INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N
+SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Picoxystrobin
+RETENTION_TIME: None
+RETENTION_INDEX: 2105.4
+PRECURSOR_MZ: 367.1023
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 366.095024
+NUM PEAKS: 14
+103.05417   0.22464633654973182     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+115.05418   0.2668501365558012      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06979   0.19116384963468105     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+129.03339   0.11717838827798473     "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
+131.04907   0.16890527657544951     "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True"
+145.06473   1.0         "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
+146.06805   0.13516674440333543
+146.07242   0.2534622947443969      "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+172.0518    0.1254837592791993
+173.05965   0.23370146495144556     "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True"
+189.05454   0.15358406271761718     "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True"
+204.07812   0.17790941376202443     "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False"
+303.05005   0.411856858432362       "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"
+335.07614   0.4918770105411724
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H30O5
+INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N
+SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Piperonyl butoxide
+RETENTION_TIME: None
+RETENTION_INDEX: 2431.9
+PRECURSOR_MZ: 338.20828
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 337.201004
+NUM PEAKS: 8
+118.07756   0.10336478021372518
+119.08542   0.12974179826433763     "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True"
+131.04904   0.1165863594791515      "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
+147.08028   0.11549313272147553     "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True"
+149.05957   0.21192795901079908     "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True"
+161.05957   0.1329130154446775      "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True"
+176.08305   1.0         "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False"
+177.09068   0.28225707695843666     "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Terbumeton
+RETENTION_TIME: None
+RETENTION_INDEX: 1721.0
+PRECURSOR_MZ: 225.15813
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 224.150854
+NUM PEAKS: 9
+111.05381   0.1320447030548559      "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O"
+126.06599   0.15943206250305633     "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
+141.06429   0.16287312391443048
+154.07208   0.5409097402780192      "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True"
+168.08786   0.19238015106006923     "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
+169.09558   0.9703220582537293
+170.09889   0.11011684736634435
+210.13466   1.0         "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
+211.13805   0.11438598953741325
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N
+SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Rotenone
+RETENTION_TIME: None
+RETENTION_INDEX: 3213.7
+PRECURSOR_MZ: 394.1413
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 393.134024
+NUM PEAKS: 6
+95.08548    0.17374795332297266     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+177.05456   0.20310229603941682     "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
+191.07013   0.5967481081795467      "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True"
+192.07793   1.0
+193.08139   0.10202417831586139
+394.1413    0.18223996385450283     "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14Cl2N2O
+INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N
+SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Enilconazole
+RETENTION_TIME: None
+RETENTION_INDEX: 2158.3
+PRECURSOR_MZ: 296.04837
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 295.041094
+NUM PEAKS: 9
+158.97618   0.20912055348292075     "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.97324   0.127487536395986
+171.98398   0.10908833040057844
+172.95552   1.0         "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95883   0.14452908038919451
+174.95252   0.6364357500451733
+176.94954   0.1058126554053133
+215.00235   0.44429322250835956     "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
+216.9995    0.294384250540701
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H6N2OS2
+INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
+SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Acibenzolar-S-methyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1900.6
+PRECURSOR_MZ: 189.06958
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 188.062304
+NUM PEAKS: 10
+106.9949    0.32495555626069583     "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True"
+108.00269   0.11435555241654409
+134.98975   0.3732292876138588      "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True"
+135.9976    0.21920993697297164
+138.9669    0.20580547659690668     "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2"
+152.98254   0.3157339139594683      "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
+166.96188   0.2043447842424354      "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True"
+180.97748   1.0         "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"
+181.98511   0.5385390995154208
+182.97327   0.1311729769327013
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Bupirimate
+RETENTION_TIME: None
+RETENTION_INDEX: 2206.2
+PRECURSOR_MZ: 316.15631
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 315.14903400000003
+NUM PEAKS: 16
+96.04433    0.15366304012116075     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+108.01128   0.10772456244940092     "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
+109.076     0.14274641304448205     "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True"
+138.10248   0.20519399265114055     "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
+150.10251   0.22129058059273138     "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+164.08185   0.1503083914699053      "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True"
+165.10226   0.13892422630218568     "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True"
+166.09743   0.42540797354328513     "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True"
+192.14941   0.12055548942972974     "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
+193.14471   0.7284656972848622      "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4"
+194.148     0.1070868985699378
+208.14435   1.0         "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True"
+209.14763   0.15107895970850824
+230.05931   0.11174337376471542     "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True"
+273.10129   0.694472245793799       "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True"
+316.15631   0.22571482587758948     "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Buprofezin
+RETENTION_TIME: None
+RETENTION_INDEX: 2197.8
+PRECURSOR_MZ: 305.15527
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 304.147994
+NUM PEAKS: 22
+77.03848    0.27626739122114724     "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+83.06027    0.47863662092123366     "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.04433    0.18401959036586274     "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
+91.05416    0.10705221948944793     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+100.02142   0.33851121881061874     "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True"
+104.04937   0.5338234198085178      "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
+105.0572    0.9634476667009103      "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
+106.06498   0.6809277197986475      "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True"
+107.07278   0.10091941572345667     "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
+115.03233   0.313505427612032       "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True"
+116.0527    0.15747427197080027     "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True"
+119.03644   0.3339994722455549
+131.07619   0.22633643237995096
+140.1306    0.11622578020034526
+157.07927   0.16554881426467893     "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True"
+171.09488   0.44964013995564445     "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True"
+172.10262   0.49321296704757644     "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False"
+175.08643   1.0         "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True"
+176.08974   0.11057296608069808
+190.10986   0.15803959366936385     "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False"
+248.09746   0.14830866786317864
+249.10548   0.2649070487447703      "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Carboxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2221.0
+PRECURSOR_MZ: 235.06619
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 234.05891400000002
+NUM PEAKS: 4
+86.98994    0.23275434394540162     "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
+143.01614   1.0         "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True"
+218.03969   0.14487252430858777
+235.06619   0.43433546004682727     "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N
+SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Ethofumesate
+RETENTION_TIME: None
+RETENTION_INDEX: 1954.4
+PRECURSOR_MZ: 286.08679
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 285.079514
+NUM PEAKS: 13
+79.05419    0.1392834489952906      "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.0542     0.1456948233889637      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+105.06984   0.29471655075385655     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05416   0.14265948876449097     "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
+133.0647    0.3868381358475808      "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+137.05962   0.565607729176301       "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+161.0596    1.0         "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
+162.06293   0.1395183569693118
+163.07518   0.1571750863529426      "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
+179.07016   0.3858738890199595      "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
+207.1015    0.9146502804597079      "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True"
+208.1048    0.1224932435932507
+286.08679   0.294378369815484       "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Fenamidone
+RETENTION_TIME: None
+RETENTION_INDEX: 2516.1
+PRECURSOR_MZ: 311.10815
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 310.10087400000003
+NUM PEAKS: 10
+77.03851    0.1341728006141734      "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.04161    0.14196713486951465     "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+103.05415   0.13231626786608644     "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+206.07457   0.2477103476704148      "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True"
+210.11507   0.1254196447843151
+237.10208   0.5638187350251782      "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True"
+238.10997   0.737876380592742
+239.11317   0.12354824276317873
+268.09      1.0         "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"
+269.09351   0.15574634382295574
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/spec2vec/inp_filtered_spectra.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1008 @@
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C019
+RETENTION_TIME: 688.11
+RETENTION_INDEX: 4135.446429
+CHARGE: -1
+NUM PEAKS: 21
+164.985419247789        0.2949419846671587
+179.033979756352        0.1975962017168221
+194.04893073403         0.1080780080055076
+248.988380501455        0.4192550107623055
+251.037178293           0.1975188727945594
+283.099929585291        0.24858700581303622
+313.053040045895        0.15255184988804857
+329.031653006854        0.12152318335456756
+341.157248840923        0.33065016037294653
+385.022947628725        0.11792404215662944
+401.053681557414        0.5558197970588639
+403.051400482668        0.10684249115159443
+415.106669687654        1.0
+416.107049345269        0.3343846089983622
+417.104122333661        0.16072829222839785
+489.124198650628        0.7880577919119076
+535.10922525834         0.17951802003040962
+550.163296442538        0.22193082425956692
+551.161445828019        0.11285226875001307
+564.146181690587        0.10968283775320925
+623.183150220198        0.24882510323783946
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C008
+RETENTION_TIME: 383.25
+RETENTION_INDEX: 2436.111111
+CHARGE: -1
+NUM PEAKS: 10
+167.06348032557         0.2012680241749571
+169.042872715042        0.22527813564183466
+185.073952424469        0.1146092209329471
+224.061333736415        0.637856954108077
+241.084284214072        0.5378362429201462
+243.086918863664        0.8440889152136807
+245.102418520421        1.0
+257.113614660022        0.7014464407039914
+258.111154671539        0.45403443749116
+315.119168534318        0.2802677742648726
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C001
+RETENTION_TIME: 268.99
+RETENTION_INDEX: 1800.989583
+CHARGE: -1
+NUM PEAKS: 7
+147.065597668017        0.20713460605355152
+149.044686744287        0.15021454193335101
+183.047097257536        0.2756365347787095
+257.066031671279        0.16716705800250425
+273.097313808265        1.0
+274.099806030141        0.1382750943677773
+347.116266654718        0.10796331331103011
+
+IONMODE: negative
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/spec2vec/model.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
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1360, "peak@110.04": 1361, "peak@111.00": 1362, "peak@155.03": 1363, "peak@319.10": 1364, "peak@159.02": 1365, "peak@190.10": 1366, "peak@161.05": 1367, "peak@186.05": 1368, "peak@160.99": 1369, "peak@176.99": 1370, "peak@133.07": 1371, "peak@200.12": 1372, "peak@173.11": 1373, "peak@115.04": 1374, "peak@376.04": 1375, "peak@265.95": 1376, "peak@279.13": 1377, "peak@219.11": 1378, "peak@178.04": 1379, "peak@166.04": 1380, "peak@220.13": 1381, "peak@192.14": 1382, "peak@162.13": 1383, "peak@147.10": 1384, "peak@330.09": 1385, "peak@288.09": 1386, "peak@286.07": 1387, "peak@204.00": 1388, "peak@183.97": 1389, "peak@184.98": 1390, "peak@174.07": 1391, "peak@241.09": 1392, "peak@226.06": 1393, "peak@220.07": 1394, "peak@219.07": 1395, "peak@211.08": 1396, "peak@205.05": 1397, "peak@198.07": 1398, "peak@197.06": 1399, "peak@193.09": 1400, "peak@193.05": 1401, "peak@189.09": 1402, "peak@188.05": 1403, "peak@187.04": 1404, "peak@175.04": 1405, "peak@164.05": 1406, "peak@196.98": 1407, "peak@161.02": 1408, "peak@151.08": 1409, "peak@150.07": 1410, "peak@148.05": 1411, "peak@139.08": 1412, "peak@280.01": 1413, "peak@254.04": 1414, "peak@253.03": 1415, "peak@245.04": 1416, "peak@244.03": 1417, "peak@237.06": 1418, "peak@225.03": 1419, "peak@213.98": 1420, "peak@212.97": 1421, "peak@90.09": 1422}, "norms": null, "mapfile_path": null, "__numpys": [], "__scipys": [], "__ignoreds": [], "__recursive_saveloads": [], "__weights_format": "np.ndarray"}
\ No newline at end of file
Binary file test-data/similarity/spec2vec/weights_100.binary has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectral_similarity/test1.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES 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\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectral_similarity/test2.json	Tue Jun 27 14:29:16 2023 +0000
@@ -0,0 +1,1 @@
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"[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true, 1.0, 19], [true, 0.9986026416952778, 18], [true, 0.9986026416952778, 18], [true, 1.0, 21], [true, 0.9999999999999998, 17], [true, 0.999244339007754, 15], [true, 0.999244339007754, 15], [true, 1.0000000000000002, 16], [true, 0.07545864560115775, 6], [true, 0.07545864560115775, 6], [true, 1.0, 25], [true, 0.061706695748466586, 4], [true, 1.0, 23], [true, 0.061706695748466586, 4], [true, 1.0, 21]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"], ["CosineHungarian_0.1_0.0_1.0_score", "<f8"], ["CosineHungarian_0.1_0.0_1.0_matches", "<i8"]]}
\ No newline at end of file
--- a/test-data/split/chunk-size/chunk_0.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/chunk-size/chunk_0.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 1-NITROPYRENE
-DB#: JP000001
 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
-MW: 247.063328528
 FORMULA: C16H9NO2
-ACCESSION: JP000001
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 COMPOUND_NAME: 1-NITROPYRENE
+SPECTRUM_ID: JP000001
+NOMINAL_MASS: 247.063328528
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 247.06333
 NUM PEAKS: 75
@@ -99,11 +98,8 @@
 248.0       10.16
 
 SYNONYM: 2,4-DINITROPHENOL
-DB#: JP000002
 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
-MW: 184.01202122799998
 FORMULA: C6H4N2O5
-ACCESSION: JP000002
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -119,6 +115,8 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 COMPOUND_NAME: 2,4-DINITROPHENOL
+SPECTRUM_ID: JP000002
+NOMINAL_MASS: 184.01202122799998
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 184.01202
 NUM PEAKS: 64
@@ -188,11 +186,8 @@
 186.0       1.34
 
 SYNONYM: 3,4-DICHLOROPHENOL
-DB#: JP000003
 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000003
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -208,6 +203,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 3,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000003
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 36
@@ -249,11 +246,8 @@
 166.0       9.78
 
 SYNONYM: 2,5-DICHLOROPHENOL
-DB#: JP000004
 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000004
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -269,6 +263,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,5-DICHLOROPHENOL
+SPECTRUM_ID: JP000004
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 44
--- a/test-data/split/chunk-size/chunk_1.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,6-DICHLOROPHENOL
-DB#: JP000005
 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000005
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,6-DICHLOROPHENOL
+SPECTRUM_ID: JP000005
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 33
@@ -57,11 +56,8 @@
 166.0       9.91
 
 SYNONYM: 2,3-DICHLOROPHENOL
-DB#: JP000006
 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000006
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -77,6 +73,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,3-DICHLOROPHENOL
+SPECTRUM_ID: JP000006
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 42
@@ -124,11 +122,8 @@
 166.0       7.58
 
 SYNONYM: 2,4-DICHLOROPHENOL
-DB#: JP000007
 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000007
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -144,6 +139,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000007
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 37
@@ -186,11 +183,8 @@
 166.0       9.19
 
 SYNONYM: 3,5-DICHLOROPHENOL
-DB#: JP000008
 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000008
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -206,6 +200,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 3,5-DICHLOROPHENOL
+SPECTRUM_ID: JP000008
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 32
--- a/test-data/split/chunk-size/chunk_2.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/chunk-size/chunk_2.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4,5-TRICHLOROPHENOL
-DB#: JP000009
 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000009
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+SPECTRUM_ID: JP000009
+NOMINAL_MASS: 195.924947756
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 65
@@ -89,11 +88,8 @@
 202.0       3.15
 
 SYNONYM: 2,4,6-TRICHLOROPHENOL
-DB#: JP000010
 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000010
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -109,6 +105,8 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+SPECTRUM_ID: JP000010
+NOMINAL_MASS: 195.924947756
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 66
--- a/test-data/split/num-chunks/chunk_0.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/num-chunks/chunk_0.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 1-NITROPYRENE
-DB#: JP000001
 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
-MW: 247.063328528
 FORMULA: C16H9NO2
-ACCESSION: JP000001
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 COMPOUND_NAME: 1-NITROPYRENE
+SPECTRUM_ID: JP000001
+NOMINAL_MASS: 247.063328528
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 247.06333
 NUM PEAKS: 75
@@ -99,11 +98,8 @@
 248.0       10.16
 
 SYNONYM: 3,4-DICHLOROPHENOL
-DB#: JP000003
 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000003
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -119,6 +115,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 3,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000003
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 36
@@ -160,11 +158,8 @@
 166.0       9.78
 
 SYNONYM: 2,6-DICHLOROPHENOL
-DB#: JP000005
 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000005
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -180,6 +175,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,6-DICHLOROPHENOL
+SPECTRUM_ID: JP000005
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 33
@@ -218,11 +215,8 @@
 166.0       9.91
 
 SYNONYM: 2,4-DICHLOROPHENOL
-DB#: JP000007
 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000007
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -238,6 +232,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000007
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 37
@@ -280,11 +276,8 @@
 166.0       9.19
 
 SYNONYM: 2,4,5-TRICHLOROPHENOL
-DB#: JP000009
 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000009
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -300,6 +293,8 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+SPECTRUM_ID: JP000009
+NOMINAL_MASS: 195.924947756
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 65
--- a/test-data/split/num-chunks/chunk_1.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/num-chunks/chunk_1.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4-DINITROPHENOL
-DB#: JP000002
 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
-MW: 184.01202122799998
 FORMULA: C6H4N2O5
-ACCESSION: JP000002
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,6 +16,8 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 COMPOUND_NAME: 2,4-DINITROPHENOL
+SPECTRUM_ID: JP000002
+NOMINAL_MASS: 184.01202122799998
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 184.01202
 NUM PEAKS: 64
@@ -88,11 +87,8 @@
 186.0       1.34
 
 SYNONYM: 2,5-DICHLOROPHENOL
-DB#: JP000004
 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000004
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -108,6 +104,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,5-DICHLOROPHENOL
+SPECTRUM_ID: JP000004
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 44
@@ -157,11 +155,8 @@
 166.0       8.78
 
 SYNONYM: 2,3-DICHLOROPHENOL
-DB#: JP000006
 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000006
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -177,6 +172,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,3-DICHLOROPHENOL
+SPECTRUM_ID: JP000006
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 42
@@ -224,11 +221,8 @@
 166.0       7.58
 
 SYNONYM: 3,5-DICHLOROPHENOL
-DB#: JP000008
 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000008
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -244,6 +238,8 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 3,5-DICHLOROPHENOL
+SPECTRUM_ID: JP000008
+NOMINAL_MASS: 161.963920108
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 32
@@ -281,11 +277,8 @@
 166.0       9.68
 
 SYNONYM: 2,4,6-TRICHLOROPHENOL
-DB#: JP000010
 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000010
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -301,6 +294,8 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+SPECTRUM_ID: JP000010
+NOMINAL_MASS: 195.924947756
 PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 66
--- a/test-data/split/one-per-file/1NITROPYRENE.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/1NITROPYRENE.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 1-NITROPYRENE
-DB#: JP000001
 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
-MW: 247.063328528
 FORMULA: C16H9NO2
-ACCESSION: JP000001
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 COMPOUND_NAME: 1-NITROPYRENE
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000001
+NOMINAL_MASS: 247.063328528
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 247.06333
 NUM PEAKS: 75
 51.0        2.66
--- a/test-data/split/one-per-file/23DICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/23DICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,3-DICHLOROPHENOL
-DB#: JP000006
 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000006
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,3-DICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000006
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 42
 51.0        4.43
--- a/test-data/split/one-per-file/245TRICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/245TRICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4,5-TRICHLOROPHENOL
-DB#: JP000009
 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000009
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000009
+NOMINAL_MASS: 195.924947756
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 65
 51.0        2.58
--- a/test-data/split/one-per-file/246TRICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/246TRICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4,6-TRICHLOROPHENOL
-DB#: JP000010
 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
-MW: 195.924947756
 FORMULA: C6H3Cl3O
-ACCESSION: JP000010
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000010
+NOMINAL_MASS: 195.924947756
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 195.92495
 NUM PEAKS: 66
 53.0        14.63
--- a/test-data/split/one-per-file/24DICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/24DICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4-DICHLOROPHENOL
-DB#: JP000007
 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000007
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,4-DICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000007
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 37
 51.0        3.07
--- a/test-data/split/one-per-file/24DINITROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/24DINITROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,4-DINITROPHENOL
-DB#: JP000002
 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
-MW: 184.01202122799998
 FORMULA: C6H4N2O5
-ACCESSION: JP000002
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 COMPOUND_NAME: 2,4-DINITROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000002
+NOMINAL_MASS: 184.01202122799998
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 184.01202
 NUM PEAKS: 64
 51.0        27.22
--- a/test-data/split/one-per-file/25DICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/25DICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,5-DICHLOROPHENOL
-DB#: JP000004
 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000004
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,5-DICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000004
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 44
 51.0        5.05
--- a/test-data/split/one-per-file/26DICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/26DICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 2,6-DICHLOROPHENOL
-DB#: JP000005
 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000005
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 2,6-DICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000005
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 33
 53.0        7.25
--- a/test-data/split/one-per-file/34DICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 3,4-DICHLOROPHENOL
-DB#: JP000003
 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000003
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 3,4-DICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000003
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 36
 51.0        2.25
--- a/test-data/split/one-per-file/35DICHLOROPHENOL.msp	Thu May 25 09:06:20 2023 +0000
+++ b/test-data/split/one-per-file/35DICHLOROPHENOL.msp	Tue Jun 27 14:29:16 2023 +0000
@@ -1,9 +1,6 @@
 SYNONYM: 3,5-DICHLOROPHENOL
-DB#: JP000008
 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
-MW: 161.963920108
 FORMULA: C6H4Cl2O
-ACCESSION: JP000008
 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
 LICENSE: CC BY-NC-SA
 INSTRUMENT: VARIAN MAT-44
@@ -19,7 +16,9 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 COMPOUND_NAME: 3,5-DICHLOROPHENOL
-PRECURSOR_MZ: 0
+SPECTRUM_ID: JP000008
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
 PARENT_MASS: 161.96392
 NUM PEAKS: 32
 51.0        1.24